(Q58009640)

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Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores

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29 February 2020

Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C-H bond activation by non-heme iron(IV)-oxo cores (English)

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29 February 2020

transition metal

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29 February 2020

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29 February 2020

author name string

Shengfa Ye

1

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29 February 2020

Sason Shaik

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29 February 2020

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1 May 2013

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29 February 2020

Physical Chemistry Chemical Physics

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29 February 2020

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29 February 2020

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29 February 2020

8017-8030

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29 February 2020

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

1 reference

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

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Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes

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21 January 2018

Density functional theory of biologically relevant metal centers

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Structural and Functional Aspects of Metal Sites in Biology

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High-valent iron in chemical and biological oxidations

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Shape-selective interception by hydrocarbons of the O2-derived oxidant of a biomimetic nonheme iron complex.

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21 January 2018

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

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P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations

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21 January 2018

Non-heme Fe(IV)-oxo intermediates

1 reference

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21 January 2018

Finding intermediates in the O2 activation pathways of non-heme iron oxygenases.

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

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Electronic structure of bis(o-iminobenzosemiquinonato)metal complexes (Cu, Ni, Pd). The art of establishing physical oxidation states in transition-metal complexes containing radical ligands

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21 January 2018

Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study

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Theoretical bioinorganic chemistry: the electronic structure makes a difference

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21 January 2018

Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems

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21 January 2018

The electronic structure of iron corroles: a combined experimental and quantum chemical study

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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

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21 January 2018

Spectroscopic and quantum chemical studies on low-spin FeIV=O complexes: Fe-O bonding and its contributions to reactivity

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21 January 2018

Spectroscopic and electronic structure studies of aromatic electrophilic attack and hydrogen-atom abstraction by non-heme iron enzymes

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21 January 2018

Two-State Reactivity in the Rebound Step of Alkane Hydroxylation by Cytochrome P-450: Origins of Free Radicals with Finite Lifetimes This research was sponsored by the Israeli Science Foundation (ISF) and, in part, by the German Israeli Foundation (

1 reference

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21 January 2018

Peroxo and oxo intermediates in mononuclear nonheme iron enzymes and related active sites

1 reference

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21 January 2018

Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state

1 reference

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21 January 2018

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

1 reference

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21 January 2018

Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450.

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21 January 2018

Intramolecular gas-phase reactions of synthetic nonheme oxoiron(IV) ions: proximity and spin-state reactivity rules

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21 January 2018

Oxidation of cyclohexane by a high-valent iron bispidine complex: a combined experimental and computational mechanistic study.

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21 January 2018

Oxidation of cyclohexane by high-valent iron bispidine complexes: tetradentate versus pentadentate ligands.

1 reference

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21 January 2018

A synthetic high-spin oxoiron(IV) complex: generation, spectroscopic characterization, and reactivity

1 reference

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21 January 2018

A more reactive trigonal-bipyramidal high-spin oxoiron(IV) complex with a cis-labile site

1 reference

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21 January 2018

The crystal structure of a high-spin oxoiron(IV) complex and characterization of its self-decay pathway

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21 January 2018

The fundamental role of exchange-enhanced reactivity in C-H activation by S=2 oxo iron(IV) complexes

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21 January 2018

Million-fold activation of the [Fe(2)(micro-O)(2)] diamond core for C-H bond cleavage

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21 January 2018

Substrate-triggered activation of a synthetic [Fe2(μ-O)2] diamond core for C-H bond cleavage

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Propene activation by the oxo-iron active species of taurine/alpha-ketoglutarate dioxygenase (TauD) enzyme. How does the catalysis compare to heme-enzymes?

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21 January 2018

Hydrogen-abstraction reactivity patterns from A to Y: the valence bond way.

1 reference

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Thermal hydrogen-atom transfer from methane: the role of radicals and spin states in oxo-cluster chemistry.

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21 January 2018

Trends in substrate hydroxylation reactions by heme and nonheme iron(IV)-oxo oxidants give correlations between intrinsic properties of the oxidant with barrier height.

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Understanding hydrogen atom transfer: from bond strengths to Marcus theory

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Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism

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Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers

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A theory for bioinorganic chemical reactivity of oxometal complexes and analogous oxidants: the exchange and orbital-selection rules

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Steric hindrance effect of the equatorial ligand on Fe(IV)O and Ru(IV)O complexes: a density functional study.

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Origin of the correlation of the rate constant of substrate hydroxylation by nonheme iron(IV)-oxo complexes with the bond-dissociation energy of the C-H bond of the substrate.

1 reference

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Axial ligand tuning of a nonheme iron(IV)-oxo unit for hydrogen atom abstraction

1 reference

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Electronic Structure of Activated Bleomycin: Oxygen Intermediates in Heme versus Non-Heme Iron

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Identifiers

10.1039/C3CP00080J

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23632340%20AND%20SRC:MED&resulttype=core&format=json

29 February 2020

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23632340%20AND%20SRC:MED&resulttype=core&format=json

29 February 2020

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