(Q35159601)

6 August 2017

1 reference

title

Quantum mechanical investigations of organocatalysis: mechanisms, reactivities, and selectivities (English)

1 reference

6 August 2017

1 reference

5

K N Houk

1 reference

6 August 2017

1

Paul Ha-Yeon Cheong

1 reference

6 August 2017

4

Nihan Çelebi-Ölçüm

1 reference

6 August 2017

Claude Y Legault

2

1 reference

PubMed ID

21707120

6 August 2017

Joann M Um

series ordinal

3

1 reference

6 August 2017

28 June 2011

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6 August 2017

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6 August 2017

111

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6 August 2017

8

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6 August 2017

5042-5137

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Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics

6 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Drug-Like Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous Solution

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Evidence for the concerted mechanism of the Diels-Alder reaction of butadiene with ethylene

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Lessons from the Total Synthesis of (±) Phalarine: Insights Into the Mechanism of the Pictet-Spengler Reaction

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Nature of intermediates in organo-SOMO catalysis of alpha-arylation of aldehydes

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Emil Knoevenagel and the roots of aminocatalysis

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

DFT study on the factors determining the enantioselectivity of Friedel-Crafts reactions of indole with N-acyl and N-tosylimines catalyzed by BINOL-phosphoric acid derivatives

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Mechanism of amido-thiourea catalyzed enantioselective imine hydrocyanation: transition state stabilization via multiple non-covalent interactions

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Origin of stereoselectivity in the imidazolidinone-catalyzed reductions of cyclic alpha,beta-unsaturated ketones

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Impact of solvent polarity on N-heterocyclic carbene-catalyzed beta-protonations of homoenolate equivalents

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Dynamics and the failure of transition state theory in alkene hydroboration

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Rate limiting step precedes C-C bond formation in the archetypical proline-catalyzed intramolecular aldol reaction

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Computational evaluation of enantioselective Diels-Alder reactions mediated by Corey's cationic oxazaborolidine catalysts

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The advent and development of organocatalysis

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Computing reliable energetics for conjugate addition reactions

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The Baylis-Hillman reaction: a novel source of attraction, opportunities, and challenges in synthetic chemistry.

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Hydrogen bonding catalysis operates by charge stabilization in highly polar Diels-Alder reactions

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Direct asymmetric intermolecular aldol reactions catalyzed by amino acids and small peptides

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Origins of stereoselectivity in Diels-Alder cycloadditions catalyzed by chiral imidazolidinones

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Pipecolic acid-catalyzed direct asymmetric mannich reactions

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The ying and yang of asymmetric aminocatalysis

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The DMAP-catalyzed acetylation of alcohols--a mechanistic study (DMAP = 4-(dimethylamino)pyridine).

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Probing the active catalyst in product-accelerated proline-mediated reactions

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Nornicotine aqueous aldol reactions: synthetic and theoretical investigations into the origins of catalysis

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Chiral Brønsted acid-catalyzed direct Mannich reactions via electrophilic activation.

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective direct aldol reactions catalyzed by L-prolinamide derivatives

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective Mannich-type reaction catalyzed by a chiral Brønsted acid

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Catalytic asymmetric intramolecular alpha-alkylation of aldehydes

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Asymmetric Morita−Baylis−Hillman Reactions Catalyzed by Chiral Brønsted Acids

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Metal-free organocatalysis through explicit hydrogen bonding interactions

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

A Facile and Rapid Route to Highly Enantiopure 1,2‐Diols by Novel Catalytic Asymmetric α‐Aminoxylation of Aldehydes

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The direct and enantioselective organocatalytic alpha-oxidation of aldehydes

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Hydrogen bonding: single enantiomers from a chiral-alcohol catalyst.

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Pyruvate ferredoxin oxidoreductase and its radical intermediate

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Relative reactivity of peracids versus dioxiranes (DMDO and TFDO) in the epoxidation of alkenes. A combined experimental and theoretical analysis

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Kinetic and Stereochemical Evidence for the Involvement of Only One Proline Molecule in the Transition States of Proline-Catalyzed Intra- and Intermolecular Aldol Reactions

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The development of the first catalyzed reaction of ketenes and imines: catalytic, asymmetric synthesis of beta-lactams

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Unraveling the mechanism of epoxide formation from sulfur ylides and aldehydes

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Asymmetric Diels-Alder reactions catalyzed by a triflic acid activated chiral oxazaborolidine

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The proline-catalyzed direct asymmetric three-component Mannich reaction: scope, optimization, and application to the highly enantioselective synthesis of 1,2-amino alcohols

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

H-bonding additives act like Lewis acid catalysts

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective synthesis of alpha-amino nitriles from N-benzhydryl imines and HCN with a chiral bicyclic guanidine as catalyst

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

A General Catalyst for the Asymmetric Strecker Reaction This work was supported by the NIH (GM-43214). A postdoctoral fellowship to M.S.S. (NIH), and a predoctoral fellowship to P.V. sponsored by Alfred Bader are gratefully acknowledged

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Stereoelectronic Substituent Effects in Saturated Main Group Molecules: Severe Problems of Current Kohn-Sham Density Functional Theory

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enamine versus oxazolidinone: what controls stereoselectivity in proline-catalyzed asymmetric aldol reactions?

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Chiral Brønsted acid catalyzed enantioselective α-aminoxylation of enecarbamates.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The elusive enamine intermediate in proline-catalyzed aldol reactions: NMR detection, formation pathway, and stabilization trends

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Facile domino access to chiral bicyclo[3.2.1]octanes and discovery of a new catalytic activation mode.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Unusual reversal of enantioselectivity in the proline-mediated alpha-amination of aldehydes induced by tertiary amine additives

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Highly enantioselective organocatalytic Biginelli and Biginelli-like condensations: reversal of the stereochemistry by tuning the 3,3'-disubstituents of phosphoric acids.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

An efficient nucleophilic carbene catalyst for the asymmetric benzoin condensation

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Organocatalytic synthesis of spiro[pyrrolidin-3,3'-oxindoles] with high enantiopurity and structural diversity.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Mechanistic insights and the role of cocatalysts in Aza-Morita-Baylis-hillman and Morita-Baylis-Hillman reactions

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Mechanism and selectivity of cinchona alkaloid catalyzed [1,3]-shifts of allylic trichloroacetimidates

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective alpha-arylation of aldehydes via organo-SOMO catalysis. An ortho-selective arylation reaction based on an open-shell pathway

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Structural analyses of N-acetylated 4-(dimethylamino)pyridine (DMAP) salts.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Bifunctional catalysis by natural cinchona alkaloids: a mechanism explained.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective synthesis of chiral allenoates by guanidine-catalyzed isomerization of 3-alkynoates.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformations.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Kinetic and mechanistic studies of proline-mediated direct intermolecular aldol reactions

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

On the relative preference of enamine/iminium pathways in an organocatalytic Michael addition reaction

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Synergistic activation of the Diels-Alder reaction by an organic catalyst and substituents: a computational study

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Origins of enantioselectivity in the chiral Brønsted acid catalyzed hydrophosphonylation of imines

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective organocatalytic conjugate addition of aldehydes to vinyl sulfones and vinyl phosphonates as challenging Michael acceptors

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective intramolecular Friedel-Crafts-type alpha-arylation of aldehydes.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

What is the mechanism of amine conjugate additions to pyrazole crotonate catalyzed by thiourea catalysts?

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Density functional study of proline-catalyzed intramolecular Baylis-Hillman reactions.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Solution phase, solid state, and theoretical investigations on the MacMillan imidazolidinone.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

A secondary amine amide organocatalyst for the asymmetric nitroaldol reaction of alpha-ketophosphonates.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Unraveling high precision stereocontrol in a triple cascade organocatalytic reaction

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Direct organocatalytic mannich reaction of acetaldehyde: an improved catalyst and mechanistic insight from a computational study

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Biomimetic carbene-catalyzed oxidations of aldehydes using TEMPO.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The role of noninnocent solvent molecules in organocatalyzed asymmetric Michael addition reactions

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers?

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Sources of error in DFT computations of C-C bond formation thermochemistries: pi-->sigma transformations and error cancellation by DFT methods

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

A universal approach to solvation modeling.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The reaction mechanism for the organocatalytic ring-opening polymerization of l-lactide using a guanidine-based catalyst: hydrogen-bonded or covalently bound?

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Asymmetric direct aldol reaction of functionalized ketones catalyzed by amine organocatalysts based on bispidine

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Mechanism, regioselectivity, and the kinetics of phosphine-catalyzed [3+2] cycloaddition reactions of allenoates and electron-deficient alkenes

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Computational study-led organocatalyst design: a novel, highly active urea-based catalyst for addition reactions to epoxides

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Catalysis of 3-pyrrolidinecarboxylic acid and related pyrrolidine derivatives in enantioselective anti-Mannich-type reactions: importance of the 3-acid group on pyrrolidine for stereocontrol

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Mechanism of the Morita-Baylis-Hillman reaction: a computational investigation

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Asymmetric organocatalytic direct aldol reactions of ketones with alpha-keto acids and their application to the synthesis of 2-hydroxy-gamma-butyrolactones

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Clarification of the role of water in proline-mediated aldol reactions

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The mechanism of TBD-catalyzed ring-opening polymerization of cyclic esters

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

On the origin of the stereoselectivity in organocatalysed reactions with trimethylsilyl-protected diarylprolinol

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Insights on co-catalyst-promoted enamine formation between dimethylamine and propanal through ab initio and density functional theory study

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions?

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Computational investigations on the general reaction profile and diastereoselectivity in sulfur ylide promoted aziridination.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Organocatalytic claisen rearrangement: theory and experiment.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

An unexpected role of a trace amount of water in catalyzing proton transfer in phosphine-catalyzed (3 + 2) cycloaddition of allenoates and alkenes.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Effect of protonation on the conformation of cinchonidine

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Theoretical rationale for regioselection in phosphine-catalyzed allenoate additions to acrylates, imines, and aldehydes.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Activation energies of pericyclic reactions: performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydroc

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Theoretical study on the Diels-Alder reaction between 2-methylacrolein and cyclopentadiene catalyzed by a cationic oxazaborolidine Lewis acid.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Structure-property relationship in py-hexahydrocinchonidine diastereomers: ab initio and NMR study.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Thermodynamic control of asymmetric amplification in amino acid catalysis.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Delineation of the factors governing reactivity and selectivity in epoxide formation from ammonium ylides and aldehydes

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Highly enantioselective synthesis of glycidic amides using camphor-derived sulfonium salts. Mechanism and applications in synthesis

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Synthesis of functionalized cyclopentenes through catalytic asymmetric [3+2] cycloadditions of allenes with enones.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Diels-Alder reactions of cyclopentadiene and 9,10-dimethylanthracene with cyanoalkenes: the performance of density functional theory and Hartree-Fock calculations for the prediction of substituent effects

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Solvent-induced conformational changes of O-phenyl-cinchonidine: a theoretical and VCD spectroscopy study.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Benchmark study of DFT functionals for late-transition-metal reactions

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective organocatalytic reductive amination

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Density functional study of enantioselectivity in the 2-methylproline-catalyzed alpha-alkylation of aldehydes

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Bifunctional Activation and Racemization in the Catalytic Asymmetric Aza-Baylis−Hillman Reaction

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

How well can new-generation density functional methods describe stacking interactions in biological systems?

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Transition state modeling and catalyst design for hydrogen bond-stabilized enolate formation

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

An application of the phosphine-catalyzed [4 + 2] annulation in indole alkaloid synthesis: formal syntheses of (+/-)-alstonerine and (+/-)-macroline.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Catalytic asymmetric synthesis of piperidine derivatives through the [4 + 2] annulation of imines with allenes

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Theoretical studies of stereoselectivities of intramolecular aldol cyclizations catalyzed by amino acids.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Roles of C-H...O=S and pi-stacking interactions in the 2-bromoacrolein complex with N-tosyl-(S)-tryptophan-derived oxazaborolidinone catalyst

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective organocatalytic alpha-fluorination of aldehydes

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

A new interpretation of the Baylis-Hillman mechanism

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective cyanosilylation of ketones catalyzed by a chiral oxazaborolidinium ion.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Cinchona alkaloid/sulfinyl chloride combinations: enantioselective sulfinylating agents of alcohols.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantio- and diastereoselective Michael reaction of 1,3-dicarbonyl compounds to nitroolefins catalyzed by a bifunctional thiourea

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Origins of selectivities in proline-catalyzed alpha-aminoxylations

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Computational evidence for the enamine mechanism of intramolecular aldol reactions catalyzed by proline

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

In situ catalyst improvement in the proline-mediated alpha-amination of aldehydes

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Asymmetric organic catalysis with modified cinchona alkaloids

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The direct catalytic asymmetric alpha-aminooxylation reaction: development of stereoselective routes to 1,2-diols and 1,2-amino alcohols and density functional calculations

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

A model for double asymmetric induction in the stereocontrolled reduction of glycosyl alpha-ketoesters with oxazaborolidines.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Computational predictions of stereochemistry in asymmetric thiazolium- and triazolium-catalyzed benzoin condensations

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Asymmetric Catalysis Special Feature Part II: New mechanistic studies on the proline-catalyzed aldol reaction

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Chiral proton catalysis: a catalytic enantioselective direct aza-Henry reaction.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Density Functional Study on the Mechanism of Bicyclic Guanidine-Catalyzed Strecker Reaction

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Quantum mechanical study of stereoselectivity in the oxazaborolidine-catalyzed reduction of acetophenone.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Phosphine-catalyzed hydration and hydroalkoxylation of activated olefins: use of a strong nucleophile to generate a strong base

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Direct enantioselective Michael addition of aldehydes to vinyl ketones catalyzed by chiral amines

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Novel Small Organic Molecules for a Highly Enantioselective Direct Aldol Reaction

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

An Expedient Phosphine-Catalyzed [4 + 2] Annulation: Synthesis of Highly Functionalized Tetrahydropyridines

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Efficient transesterification/acylation reactions mediated by N-heterocyclic carbene catalysts

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Quantum mechanical predictions of the stereoselectivities of proline-catalyzed asymmetric intermolecular aldol reactions

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Structure-based analysis and optimization of a highly enantioselective catalyst for the strecker reaction

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Hydrogen-bond-promoted hetero-Diels-Alder reactions of unactivated ketones.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The vinylogous intramolecular Morita-Baylis-Hillman reaction: synthesis of functionalized cyclopentenes and cyclohexenes with trialkylphosphines as nucleophilic catalysts

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Organocatalytic Michael cycloisomerization of bis(enones): the intramolecular Rauhut-Currier reaction

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective organocatalytic indole alkylations. Design of a new and highly effective chiral amine for iminium catalysis

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

The origin of stereoselectivity in proline-catalyzed intramolecular aldol reactions

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Catalytic, asymmetric alpha-halogenation.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective epoxidation of terminal olefins by chiral dioxirane.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Relative Energy Computations with Approximate Density Functional Theory—A Caveat!

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

25 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Multireference Model Chemistries for Thermochemical Kinetics

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Density Functionals for Noncovalent Interaction Energies of Biological Importance

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Zn Coordination Chemistry: Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Nonlinear effects in asymmetric synthesis. Examples in asymmetric oxidations and aldolization reactions

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Density Functionals with Broad Applicability in Chemistry

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

How Accurate Are DFT Treatments of Organic Energies?

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Hydrophobic amplification of noncovalent organocatalysis

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Direct Asymmetric Organocatalytic Michael Reactions of α,α-Disubstituted Aldehydes with β-Nitrostyrenes for the Synthesis of Quaternary Carbon-Containing Products

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Amine-Catalyzed Coupling of Allenic Esters to α,β-Unsaturated Carbonyls

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Recent Advances in the Baylis−Hillman Reaction and Applications

8 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3154597

Enantioselective catalytic addition of HCN to ketoimines. Catalytic synthesis of quaternary amino acids

8 December 2018

1 reference

12 December 2020

Theoretical study of activation of oxirane by bidentate acids

1 reference

12 December 2020

Nondynamic kinetic resolution of configurationally stable biaryl lactones by reduction with oxazaborolidine-activated borane: AM1 studies and experimental verification

1 reference

12 December 2020

Catalysis of a Diels-Alder Reaction by Amidinium Ions

1 reference

12 December 2020

Reactive ketenes through a carbonate/amine shuttle deprotonation strategy: catalytic, enantioselective alpha-bromination of acid chlorides

1 reference

12 December 2020

A catalytic cycle for the asymmetric synthesis of epoxides using sulfur ylides

1 reference

12 December 2020

Origins of Stereoselectivity in the Corey-Chaykovsky Reaction. Insights from Quantum Chemistry

1 reference

12 December 2020

Catalytic direct asymmetric Michael reactions: taming naked aldehyde donors

1 reference

12 December 2020

N-Heterocyclic Carbenes as Versatile Nucleophilic Catalysts for Transesterification/Acylation Reactions

1 reference

12 December 2020

Expanding the catalytic activity of nucleophilic N-heterocyclic carbenes for transesterification reactions

1 reference

12 December 2020

Origins of Opposite Absolute Stereoselectivities in Proline-Catalyzed Direct Mannich and Aldol Reactions

1 reference

12 December 2020

Enhancing the catalytic activity of 4-(dialkylamino)pyridines by conformational fixation

1 reference

12 December 2020

Enthalpies of formation from B3LYP calculations

1 reference

12 December 2020

Counterion-directed regioselective acetylation of octyl beta-D-glucopyranoside

1 reference

12 December 2020

Catalytic, asymmetric alpha-chlorination of acid halides

1 reference

12 December 2020

Base-catalyzed inversion of chiral sulfur centers. A computational study

1 reference

12 December 2020

Theoretical study on the selectivity of asymmetric sulfur ylide epoxidation reaction

1 reference

12 December 2020

Direct organocatalytic enantioselective mannich reactions of ketimines: an approach to optically active quaternary alpha-amino acid derivatives

1 reference

12 December 2020

Baylis-Hillman mechanism: a new interpretation in aprotic solvents

1 reference

12 December 2020

Reevaluation of the Mechanism of the Baylis-Hillman Reaction: Implications for Asymmetric Catalysis

1 reference

12 December 2020

Conversion of alpha,beta-unsaturated aldehydes into saturated esters: an Umpolung reaction catalyzed by nucleophilic carbenes

1 reference

12 December 2020

Catalytic enantioselective sulfinyl transfer using cinchona alkaloid catalysts

1 reference

12 December 2020

Enantioselective formation of stereogenic carbon-fluorine centers by a simple catalytic method

1 reference

12 December 2020

Direct asymmetric alpha-fluorination of aldehydes

1 reference

12 December 2020

Organocatalytic asymmetric direct alkylation of alpha-diazoester via C-H bond cleavage

1 reference

12 December 2020

On the Importance of Leaving Group Ability in Reactions of Ammonium, Oxonium, Phosphonium, and Sulfonium Ylides

1 reference

12 December 2020

Enantioselective Brønsted Acid Catalyzed Transfer Hydrogenation: Organocatalytic Reduction of Imines

1 reference

12 December 2020

A powerful Brønsted acid catalyst for the organocatalytic asymmetric transfer hydrogenation of imines

1 reference

12 December 2020

The origin of stereoselectivity in primary amino acid catalyzed intermolecular aldol reactions

1 reference

12 December 2020

The small peptide-catalyzed direct asymmetric aldol reaction in water

1 reference

12 December 2020

High substrate/catalyst organocatalysis by a chiral Brønsted acid for an enantioselective aza-ene-type reaction

1 reference

12 December 2020

Mechanism and diastereoselectivity of aziridine formation from sulfur ylides and imines: a computational study

1 reference

12 December 2020

Experimental and theoretical studies on the hydrogen-bond-promoted enantioselective hetero-Diels-Alder reaction of Danishefsky's diene with benzaldehyde

1 reference

12 December 2020

Steric effects in the uncatalyzed and DMAP-catalyzed acylation of alcohols-quantifying the window of opportunity in kinetic resolution experiments

1 reference

12 December 2020

Aminophosphonates as organocatalysts in the direct asymmetric aldol reaction: towards syn selectivity in the presence of Lewis bases

1 reference

12 December 2020

Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory

1 reference

12 December 2020

Control of four stereocentres in a triple cascade organocatalytic reaction

1 reference

12 December 2020

Enantioselective synthesis of bridged- or fused-ring bicyclic ketones by a catalytic asymmetric Michael addition pathway

1 reference

12 December 2020

Trends in R−X Bond Dissociation Energies (R = Me, Et,i-Pr,t-Bu; X = H, CH3, OCH3, OH, F): A Surprising Shortcoming of Density Functional Theory

1 reference

12 December 2020

A theoretical study of the mechanism of phosphine-catalyzed hydroalkoxylation of methyl vinyl ketone

1 reference

12 December 2020

Oxidative Addition of the Fluoromethane C−F Bond to Pd. An ab Initio Benchmark and DFT Validation Study

1 reference

12 December 2020

Enantioselective synthesis of vinylcyclopropanes and vinylepoxides mediated by camphor-derived sulfur ylides: rationale of enantioselectivity, scope, and limitation

1 reference

12 December 2020

Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals

1 reference

12 December 2020

Mechanism of the Base-Assisted Displacement of Chloride by Alcohol in Sulfinyl Derivatives

1 reference

12 December 2020

Toward the development of a general chiral auxiliary. Enantioselective alkylation and a new catalytic asymmetric addition of silyloxyfurans: application to a total synthesis of (-)-rasfonin

1 reference

12 December 2020

New class of pyridine catalyst having a conformation switch system: asymmetric acylation of various sec-alcohols

1 reference

12 December 2020

Brønsted acid catalyzed addition of phenols, carboxylic acids, and tosylamides to simple olefins

1 reference

12 December 2020

Dienamine catalysis: organocatalytic asymmetric gamma-amination of alpha,beta-unsaturated aldehydes

1 reference

12 December 2020

Organocatalyzed highly enantioselective direct aldol reactions of aldehydes with hydroxyacetone and fluoroacetone in aqueous media: the use of water to control regioselectivity

1 reference

12 December 2020

Theoretical studies on the bifunctionality of chiral thiourea-based organocatalysts: competing routes to C-C bond formation

1 reference

12 December 2020

Enantioselective Michael addition of alpha-substituted cyanoacetates to vinyl ketones catalyzed by bifunctional organocatalysts

1 reference

12 December 2020

A mechanistic rationalization of unusual kinetic behavior in proline-mediated C-O and C-N bond-forming reactions

1 reference

12 December 2020

Cupreines and cupreidines: an emerging class of bifunctional cinchona organocatalysts

1 reference

12 December 2020

Highly enantioselective organocatalytic Biginelli reaction

1 reference

12 December 2020

Proline-catalyzed mannich reaction of aldehydes with N-boc-imines

1 reference

12 December 2020

Axially chiral guanidine as highly active and enantioselective catalyst for electrophilic amination of unsymmetrically substituted 1,3-dicarbonyl compounds

1 reference

12 December 2020

Development of more potent 4-dimethylaminopyridine analogues

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12 December 2020

Chemoselective nucleophilic fluorination induced by selective solvation of the SN2 transition state

1 reference

12 December 2020

Chiral Brønsted Acids in the Catalytic Asymmetric Nazarov Cyclization—The First Enantioselective Organocatalytic Electrocyclic Reaction

1 reference

12 December 2020

Stacking interactions as the principal design element in acyl-transfer catalysts

1 reference

12 December 2020

Chiral Brønsted acid catalyzed enantioselective Mannich-type reaction

1 reference

12 December 2020

The highly enantioselective addition of indoles to N-acyl imines with use of a chiral phosphoric acid catalyst

1 reference

12 December 2020

Organocatalysis in conjugate amine additions: synthesis of beta-amino acid derivatives

1 reference

12 December 2020

Assessment of theoretical methods for the calculation of methyl cation affinities

1 reference

12 December 2020

The Concept of Protobranching and Its Many Paradigm Shifting Implications for Energy Evaluations

1 reference

12 December 2020

Regioselective and asymmetric Diels-Alder reaction of 1- and 2-substituted cyclopentadienes catalyzed by a Brønsted acid activated chiral oxazaborolidine

1 reference

12 December 2020

Ab initio and density functional theory evidence on the rate-limiting step in the Morita-Baylis-Hillman reaction

1 reference

12 December 2020

Enantioselective Pictet-Spengler-type cyclizations of hydroxylactams: H-bond donor catalysis by anion binding

1 reference

12 December 2020

Asymmetric organocatalysed [1,3]-sigmatropic rearrangements

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12 December 2020

Methyl cation affinities of commonly used organocatalysts

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12 December 2020

Bifunctional organocatalyst for methanolytic desymmetrization of cyclic anhydrides: increasing enantioselectivity by catalyst dilution

1 reference

12 December 2020

Origin of enantioselection in Hetero-Diels-Alder reactions catalyzed by naphthyl-TADDOL

1 reference

12 December 2020

Theoretical Study of the Mechanism of Hantzsch Ester Hydrogenation of Imines Catalyzed by Chiral BINOL-Phosphoric Acids

1 reference

12 December 2020

Enantioselective oxazaborolidinium-catalyzed Diels-Alder reactions without CH...O hydrogen bonding

1 reference

12 December 2020

A Highly Reactive and Enantioselective Bifunctional Organocatalyst for the Methanolytic Desymmetrization of Cyclic Anhydrides: Prevention of Catalyst Aggregation

1 reference

12 December 2020

Enantio- and diastereoselectivities in chiral sulfur ylide promoted asymmetric aziridination reactions

1 reference

12 December 2020

Water catalysis in the Morita-Baylis-Hillman reaction: a mechanistic perspective

1 reference

12 December 2020

Chiral 2-aminobenzimidazoles as recoverable organocatalysts for the addition of 1,3-dicarbonyl compounds to nitroalkenes

1 reference

12 December 2020

How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals

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12 December 2020

"Mindless" DFT Benchmarking

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12 December 2020

Catalytic Asymmetric Synthesis of Epoxides from Aldehydes Using Sulfur Ylides with In Situ Generation of Diazocompounds We thank the EPSRC (K.M.L., M.J.P., J.R.S.), Avecia for the support of a studentship (M.P.), the EU for a Marie Curie Fellowship

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12 December 2020

Identifiers

DOI

10.1021/CR100212H

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6 August 2017

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6 August 2017

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PubMed ID

21707120