Steric hindrance effect of the equatorial ligand on Fe(IV)O and Ru(IV)O complexes: a density functional study. (Q43241600)

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12 February 2020

title

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

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2

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author name string

Yi Wang

series ordinal

1

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publication date

1 March 2010

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Journal of Biological Inorganic Chemistry

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published in

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volume

15

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issue

3

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page(s)

351-359

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Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexes

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cites work

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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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Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters

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Combined experimental and theoretical study on aromatic hydroxylation by mononuclear nonheme iron(IV)-oxo complexes

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Generalized Gradient Approximation Made Simple

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Can a single oxidant with two spin states masquerade as two different oxidants? A study of the sulfoxidation mechanism by cytochrome p450

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The effect and influence of cis-ligands on the electronic and oxidizing properties of nonheme oxoiron biomimetics. A density functional study

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

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Comparison of FeIV=O heme and non-heme species: electronic structures, bonding, and reactivities

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An FeIV=O complex of a tetradentate tripodal nonheme ligand

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Comparative quantum mechanics/molecular mechanics (QM/MM) and density functional theory calculations on the oxo-iron species of taurine/alpha-ketoglutarate dioxygenase.

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

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Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue The research in HU was sponsored by the Binational German Israeli Foundation (GIF) and by the Israeli Ministry of Science, Culture and Sport. Partial suppo

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12 December 2020

Experiment and theory reveal the fundamental difference between two-state and single-state reactivity patterns in nonheme Fe(IV)=O versus Ru(IV)=O oxidants

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12 December 2020

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

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12 December 2020

Spectroscopy and electronic structures of mono- and binuclear high-valent non-heme iron-oxo systems

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Two-state reactivity as a new concept in organometallic chemistry

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Theoretical study of cyclohexane hydroxylation by three possible isomers of [FeIV(O)(R-TPEN)] 2+: does the pentadentate ligand wrapping around the metal center differently lead to the different stability and reactivity?

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

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Axial coordination of carboxylate activates the non-heme FeIV=O unit

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A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes

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Dioxygen Activation by Enzymes with Mononuclear Non-Heme Iron Active Sites

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

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The road to non-heme oxoferryls and beyond

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

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New example of a non-heme mononuclear iron(IV) oxo complex. Spectroscopic data and oxidation activity

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High-valent nonheme iron-oxo species in biomimetic oxidations

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12 December 2020

Spectroscopic and quantum chemical characterization of the electronic structure and bonding in a non-heme FeIV[double bond]O complex

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12 December 2020

Is the ruthenium analogue of compound I of cytochrome p450 an efficient oxidant? A theoretical investigation of the methane hydroxylation reaction

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12 December 2020

Axial ligand effects on the geometric and electronic structures of nonheme oxoiron(IV) complexes

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12 December 2020

A thiolate-ligated nonheme oxoiron(IV) complex relevant to cytochrome P450

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12 December 2020

Theoretical investigation of C--H hydroxylation by (N4Py)Fe(IV)=O(2+): an oxidant more powerful than P450?

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12 December 2020

An inverted and more oxidizing isomer of [Fe(IV)(O)(tmc)(NCCH3)]2+

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12 December 2020

What singles out the FeO2+ moiety? A density-functional theory study of the methane-to-methanol reaction catalyzed by the first row transition-metal oxide dications MO(H2O)(p)2+, M = V-Cu

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12 December 2020

A two-state reactivity rationale for counterintuitive axial ligand effects on the C-H activation reactivity of nonheme FeIV=O oxidants

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12 December 2020

Axial ligand substituted nonheme FeIV=O complexes: observation of near-UV LMCT bands and Fe=O Raman vibrations.

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12 December 2020

The mechanism of cysteine oxygenation by cysteine dioxygenase enzymes.

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12 December 2020

Structures of Nonheme Oxoiron(IV) Complexes from X-ray Crystallography, NMR Spectroscopy, and DFT Calculations

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Mononuclear (Nitrido)iron(V) and (Oxo)iron(IV) Complexes via Photolysis of [(cyclam-acetato)FeIII(N3)]+and Ozonolysis of [(cyclam-acetato)FeIII(O3SCF3)]+in Water/Acetone Mixtures‡

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12 December 2020

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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12 December 2020

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

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12 December 2020

What factors influence the ratio of C-H hydroxylation versus C=C epoxidation by a nonheme cytochrome P450 biomimetic?

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12 December 2020

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

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12 December 2020

10.1007/S00775-009-0607-4

Identifiers

DOI

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