(Q37665035)

21 August 2017

Concerted or stepwise: how much do free-energy landscapes tell us about the mechanisms of elimination reactions? (English)

1 reference

Shina Caroline Lynn Kamerlin

21 August 2017

1 reference

series ordinal

3

object named as

Shina Caroline Lynn Kamerlin

0 references

Fernanda Duarte

object named as

Fernanda Duarte

series ordinal

1

0 references

author name string

Scott Gronert

series ordinal

2

1 reference

PMC publication ID

3966530

21 August 2017

language of work or name

English

0 references

publication date

24 January 2014

1 reference

Journal of Organic Chemistry

21 August 2017

1 reference

21 August 2017

79

1 reference

21 August 2017

3

1 reference

21 August 2017

1280-1288

1 reference

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

21 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

The alkaline hydrolysis of sulfonate esters: challenges in interpreting experimental and theoretical data

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

Evidence of a borderline region between E1cb and E2 elimination reaction mechanisms: a combined experimental and theoretical study of systems activated by the pyridine ring.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

Stereochemistry of 1,2-elimination and proton-transfer reactions: toward a unified understanding

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

Hyperaromatic stabilization of arenium ions

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method.

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

Base-catalyzed dehydration of 3-substituted benzene cis-1,2-dihydrodiols: stabilization of a cyclohexadienide anion intermediate by negative aromatic hyperconjugation.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

Free-energy surfaces for liquid-phase reactions and their use to study the border between concerted and nonconcerted alpha,beta-elimination reactions of esters and thioesters

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

Ab initio molecular dynamics simulations of elimination reactions in water solution: exploring the borderline region between the E1cb and E2 reaction mechanisms.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

Borderline between E1cB and E2 mechanisms. Chlorine isotope effects in base-promoted elimination Reactions.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3966530

Accurate reaction paths using a Hessian based predictor-corrector integrator

1 September 2018

1 reference

12 December 2020

Solvent effect on concertedness of the transition state in the hydrolysis of p-nitrophenyl acetate

1 reference

12 December 2020

Comment on "Accurate experimental values for the free energies of hydration of H+, OH-, and H3O+"

1 reference

12 December 2020

Hyperaromatic stabilization of arenium ions: cyclohexa- and cycloheptadienyl cations-experimental and calculated stabilities and ring currents

1 reference

12 December 2020

Identifiers

DOI

10.1021/JO402702M

1 reference

21 August 2017

1 reference

PMC publication ID

3966530

21 August 2017

PubMed publication ID

24404911

1 reference

PMC publication ID

3966530