(Q33883930)

English

Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity

scientific article

Generating CuII-Oxyl/CuIII-Oxo Species from CuI-α-Ketocarboxylate Complexes and O2: In Silico Studies on Ligand Effects and CH-Activation Reactivity

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scholarly article

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Europe PubMed Central

PubMed publication ID

29 July 2017

Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity (English)

1 reference

Europe PubMed Central

PubMed publication ID

29 July 2017

1 reference

based on heuristic

inferred from title

Christopher Cramer

6

object named as

Christopher J Cramer

1 reference

Europe PubMed Central

PubMed publication ID

29 July 2017

object named as

Stefan M Huber

1

0 references

Laura Gagliardi

object named as

Laura Gagliardi

4

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author name string

Mehmed Z Ertem

2

1 reference

Europe PubMed Central

PubMed publication ID

29 July 2017

Francesco Aquilante

3

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Europe PubMed Central

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29 July 2017

William B Tolman

5

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29 July 2017

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publication date

1 January 2009

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Europe PubMed Central

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29 July 2017

Chemistry—A European Journal

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Europe PubMed Central

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29 July 2017

15

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Europe PubMed Central

PubMed publication ID

29 July 2017

19

1 reference

Europe PubMed Central

PubMed publication ID

29 July 2017

4886-4895

1 reference

Europe PubMed Central

PubMed publication ID

29 July 2017

Copper-hydroperoxo-mediated N-debenzylation chemistry mimicking aspects of copper monooxygenases

1 reference

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Copper(I)-alpha-ketocarboxylate complexes: characterization and O2 reactions that yield copper-oxygen intermediates capable of hydroxylating arenes

1 reference

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The road to non-heme oxoferryls and beyond

1 reference

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Non-heme Fe(IV)-oxo intermediates

1 reference

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Multiconfigurational quantum chemical methods for molecular systems containing actinides

1 reference

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

1 reference

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O2 and N2O activation by Bi-, Tri-, and tetranuclear Cu clusters in biology

1 reference

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High-valent iron(IV)-oxo complexes of heme and non-heme ligands in oxygenation reactions

1 reference

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1 reference

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1 reference

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Mononuclear copper active-oxygen complexes

1 reference

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The copper-enzyme family of dopamine beta-monooxygenase and peptidylglycine alpha-hydroxylating monooxygenase: resolving the chemical pathway for substrate hydroxylation

1 reference

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1 reference

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

1 reference

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Reaction mechanisms of mononuclear non-heme iron oxygenases

1 reference

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Kinetics and mechanisms of formation and reactivity of non-heme iron oxygen intermediates.

1 reference

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Dioxygen activation by copper, heme and non-heme iron enzymes: comparison of electronic structures and reactivities

1 reference

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Quantum chemical studies of dioxygen activation by mononuclear non-heme iron enzymes with the 2-His-1-carboxylate facial triad.

1 reference

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

1 reference

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Reactivity of dioxygen-copper systems

1 reference

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Structure and spectroscopy of copper-dioxygen complexes.

1 reference

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

1 reference

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Oxygen Binding, Activation, and Reduction to Water by Copper Proteins

1 reference

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Multicopper Oxidases and Oxygenases

1 reference

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

1 reference

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Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals.

1 reference

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Fast noniterative orbital localization for large molecules.

1 reference

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Catalytic mechanism of dopamine beta-monooxygenase mediated by Cu(III)-oxo.

1 reference

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

1 reference

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1 reference

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1 reference

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Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

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1 reference

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1 reference

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Identifiers

10.1002/CHEM.200802338

1 reference

Europe PubMed Central

PubMed publication ID

29 July 2017

PMC publication ID

1 reference

Europe PubMed Central

PubMed publication ID

29 July 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

29 July 2017

ResearchGate publication ID

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