(Q46973430)

27 December 2017

title

CopperII-mediated aromatic ortho-hydroxylation: a hybrid DFT and AB initio exploration (English)

1 reference

27 December 2017

author

Stefan Knoppe

2

1 reference

27 December 2017

author name string

Peter Comba

1

1 reference

27 December 2017

Bodo Martin

3

1 reference

27 December 2017

Gopalan Rajaraman

4

1 reference

27 December 2017

Claudio Rolli

5

1 reference

27 December 2017

Brett Shapiro

6

1 reference

27 December 2017

Timon Stork

7

1 reference

27 December 2017

language of work or name

English

0 references

publication date

1 January 2008

1 reference

27 December 2017

Chemistry—A European Journal

published in

1 reference

27 December 2017

volume

14

1 reference

27 December 2017

issue

1

1 reference

27 December 2017

page(s)

344-357

1 reference

27 December 2017

Enzymatic hydroxylation of aromatic compounds

cites work

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Oxidant types in copper-dioxygen chemistry: the ligand coordination defines the Cu(n)-O2 structure and subsequent reactivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Reactivity of dioxygen-copper systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Structure and spectroscopy of copper-dioxygen complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Biomimetic aryl hydroxylation derived from alkyl hydroperoxide at a nonheme iron center. Evidence for an Fe(IV)=O oxidant

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Oxygen activation by nonheme iron(II) complexes: alpha-keto carboxylate versus carboxylate.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Ortho-hydroxylation of benzoic acids with hydrogen peroxide at a non-heme iron center

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Self-hydroxylation of perbenzoic acids at a nonheme iron(II) center

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Geometric and electronic structure/function correlations in non-heme iron enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Dioxygen activation at mononuclear nonheme iron active sites: enzymes, models, and intermediates

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Catalytic epoxidation and 1,2-dihydroxylation of olefins with bispidine-iron(II)/H2O2 systems.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Evidence that dioxygen and substrate activation are tightly coupled in dopamine beta-monooxygenase. Implications for the reactive oxygen species.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Computational exploration of the catalytic mechanism of dopamine beta-monooxygenase: modeling of its mononuclear copper active sites

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Conversion of methane to methanol at the mononuclear and dinuclear copper sites of particulate methane monooxygenase (pMMO): a DFT and QM/MM study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Reactivity of high-valent iron-oxo species in enzymes and synthetic reagents: a tale of many states

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: new energy gradients and molecular surface tessellation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Ab initio modelling of the structure and redox behaviour of copper(I) bound to a His-His model peptide: relevance to the beta-amyloid peptide of Alzheimer's disease.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Probing the mechanism of hypoxia selectivity of copper bis(thiosemicarbazonato) complexes: DFT calculation of redox potentials and absolute acidities in solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Multi-state epoxidation of ethene by cytochrome P450: a quantum chemical study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Mechanism of aromatic hydroxylation by an activated FeIV=O core in tetrahydrobiopterin-dependent hydroxylases

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

A theoretical study of the cis-dihydroxylation mechanism in naphthalene 1,2-dioxygenase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

A density functional study on a biomimetic non-heme iron catalyst: insights into alkane hydroxylation by a formally HO-FeV=O oxidant

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Metal-peroxo versus metal-oxo oxidants in non-heme iron-catalyzed olefin oxidations: computational and experimental studies on the effect of water

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Mechanism of oxidation reactions catalyzed by cytochrome p450 enzymes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

DFT models for copper(II) bispidine complexes: structures, stabilities, isomerism, spin distribution, and spectroscopy.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Spectroscopic investigation of stellacyanin mutants: axial ligand interactions at the blue copper site

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Quadratic configuration interaction. A general technique for determining electron correlation energies

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Crystallographic and Spectroscopic Characterization of a Nonheme Fe(IV)&cjs0811;O Complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Aromatic Hydroxylation Reactivity of a Mononuclear Cu(II)−Alkylperoxo Complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Modeling the Peroxide/Superoxide Continuum in 1:1 Side-on Adducts of O2with Cu

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

A spin–orbit coupling study on the spin inversion processes in the direct methane-to-methanol conversion by FeO+

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Comparison of the quadratic configuration interaction and coupled-cluster approaches to electron correlation including the effect of triple excitations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

Computational Studies on the Photophysical Properties and NMR Fluxionality of the Tetranuclear Copper(I) Complexes [Cu4(μ-dppm)4(μ4-E)]2+(E = PPh and S)

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.200700865

21 January 2018

Identifiers

DOI

10.1002/CHEM.200700865

1 reference

27 December 2017

1 reference

27 December 2017