Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state.
about
Insights into enzymatic halogenation from computational studiesImposing function down a (cupin)-barrel: secondary structure and metal stereochemistry in the αKG-dependent oxygenases.Direct nitration and azidation of aliphatic carbons by an iron-dependent halogenaseExcited state potential energy surfaces and their interactions in Fe(IV)=O active sitesAlternative Pathway for the Reaction Catalyzed by DNA Dealkylase AlkB from Ab Initio QM/MM CalculationsHigh-spin Mn-oxo complexes and their relevance to the oxygen-evolving complex within photosystem II.Mechanism of S-oxygenation by a cysteine dioxygenase model complexMagnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes.Intramolecular gas-phase reactions of synthetic nonheme oxoiron(IV) ions: proximity and spin-state reactivity rulesHydrogen-bonding effects on the reactivity of [X-Fe(III)-O-Fe(IV)═O] (X = OH, F) complexes toward C-H bond cleavage.Electronic Structure of the Ferryl Intermediate in the α-Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H Atom Abstraction ReactivityDichotomous hydrogen atom transfer vs proton-coupled electron transfer during activation of X-H bonds (X = C, N, O) by nonheme iron-oxo complexes of variable basicityDo Spin State and Spin Density Affect Hydrogen Atom Transfer Reactivity?Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymesHydrogen-abstraction reactivity patterns from A to Y: the valence bond way.Applications of density functional theory to iron-containing molecules of bioinorganic interest.Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases.To rebound or dissociate? This is the mechanistic question in C-H hydroxylation by heme and nonheme metal-oxo complexes.Mono- and binuclear non-heme iron chemistry from a theoretical perspective.O-H Activation by an Unexpected Ferryl Intermediate during Catalysis by 2-Hydroxyethylphosphonate Dioxygenase.VTST/MT studies of the catalytic mechanism of C-H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)-O cores based on DFT potential energy surfaces.A Ruthenium(III)-Oxyl Complex Bearing Strong Radical Character.Oxidation of methane by an N-bridged high-valent diiron-oxo species: electronic structure implications on the reactivity.Secondary coordination sphere influence on the reactivity of nonheme iron(II) complexes: an experimental and DFT approach.Speciation of Iron (III) Oxide Nanoparticles and Other Paramagnetic Intermediates during High-Temperature Oxidative Pyrolysis of 1-Methylnaphthalene.A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO xDirect observation of a nonheme iron(IV)-oxo complex that mediates aromatic C-F hydroxylation.Analysis of an alternative to the H-atom abstraction mechanism in methane C-H bond activation by nonheme iron(IV)-oxo oxidants.Spin states: discussion of an open problem.Identification of a Stable ZnII -Oxyl Species Produced in an MFI Zeolite and Its Reversible Reactivity with O2 at Room Temperature.Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C-H and O-H Bond Activation.Ethane C-H bond activation on the Fe(iv)-oxo species in a Zn-based cluster of metal-organic frameworks: a density functional theory study.Oxygen Atom Transfer Using an Iron(IV)-Oxo Embedded in a Tetracyclic N-Heterocyclic Carbene System: How Does the Reactivity Compare to Cytochrome P450 Compound I?A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective.Mechanistic elucidation of C-H oxidation by electron rich non-heme iron(IV)-oxo at room temperature.Properties and reactivities of nonheme iron(IV)-oxo versus iron(V)-oxo: long-range electron transfer versus hydrogen atom abstraction.Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C-H bond oxidation by high-valent iron-oxo and -nitrido complexes.A diiron(III,IV) imido species very active in nitrene-transfer reactions.Insights into the unprecedented epoxidation mechanism of fumitremorgin B endoperoxidase (FtmOx1) from Aspergillus fumigatus by QM/MM calculations.Two-State Reactivity of Histone Demethylases Containing Jumonji-C Active Sites: Different Mechanisms for Different Methylation Degrees.
P2860
Q26828508-DA6C184B-D7A0-43B0-9304-96EC179EF8B4Q30155130-DBF493BF-E3CA-48C3-9BFA-E52D7DB745BCQ33826431-8BF810A1-82FD-493C-8153-4A42E14257F0Q34498588-EA526154-4106-482C-9A8B-706411D87B43Q34503068-DCF0F343-DB8C-47A6-8A3D-FF91C953D1A6Q35567137-32AC763E-E537-48EF-B009-26CBE8D27C20Q35701702-55ADD5A2-FE7A-4F9B-A759-345FE47CF5C4Q36093562-356725E1-2E8B-4F63-921A-57773FDBD5D7Q36452377-27FC3600-347C-4693-87A2-661505D29173Q36784234-DEC5CE1D-BC85-4F47-B2E5-F9B5B7FBD2F7Q37052683-0B334157-F841-4E02-8725-A22A1AB0D7A5Q37421907-283A629A-391D-441C-A6BA-A64AE4A34AE2Q37451262-732F0357-BE31-42AC-96A4-5E15CBF12194Q37715556-06552F43-5D42-4621-8581-D566DF83438AQ38008280-06AD318A-CD75-47D5-8005-7C5AAA7761B4Q38210222-2BFB5346-1267-4A8A-974A-163FD16BD8FAQ38287167-A0FEAA16-C045-44AD-B6FC-86203D2F5F5CQ38675473-08169CBD-2598-4887-BB06-FB6C80E6D43EQ38845297-37365063-A413-4446-92B3-C32A9C0239E1Q39018157-C21F52ED-FE42-444F-8AFC-D1B905F6C9B7Q39090241-603AFADD-398A-468C-BBA5-2BDA95EBECFDQ39317374-80F532F9-8841-41ED-B933-630B4FC6C63FQ40935416-25F6D980-FB8B-429D-9871-5FA05F0F00E9Q41978216-C61BFC2C-D853-45CF-94AB-2DE04E41B79AQ42093105-E6B90068-3270-4B3A-AE7A-EBC0E5C5BC2DQ42278638-D0B0618C-125D-4FFF-8B17-AB7C4A6B3A22Q42547485-D8634958-AF70-48D3-AB47-DB69219A3C5FQ44714656-01E61E8A-4AE6-44FE-ADB9-BF66E86DF298Q44758869-641D575C-C48C-47AB-8458-6D2C3D70C4CEQ46351984-3BE7DA4A-ACDB-4162-9CE5-9742743AB278Q46367055-1D132039-7957-45A7-AA4A-45421848CF2FQ46430737-8E785252-A3FB-48F5-BFEE-98EA9674B235Q46437122-E7679540-833A-440C-ADF3-FAA1BC59DE42Q46619984-51F548D2-40FC-466B-8566-0542FB0DB116Q46683818-ED1BDE82-06B4-42D6-B015-D22E9F4BB1A9Q46837315-F5738896-38EE-4D14-8414-0838B034C0C5Q46936933-2C40ACA9-A1C0-4548-84E3-2AD498C6A2A2Q46946611-22F06F52-ED5F-4A10-90EA-A9B0813F6998Q48045917-D27F712C-08F3-49D8-B08E-D45D408E1469Q48054057-34CBBEDC-BBB3-494C-A3EF-A2C1B5140CEA
P2860
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state.
description
2011 nî lūn-bûn
@nan
2011 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
Nonheme oxo-iron
@nl
Nonheme oxo-iron(IV) intermedi ...... d activation transition state.
@ast
Nonheme oxo-iron(IV) intermedi ...... d activation transition state.
@en
type
label
Nonheme oxo-iron
@nl
Nonheme oxo-iron(IV) intermedi ...... d activation transition state.
@ast
Nonheme oxo-iron(IV) intermedi ...... d activation transition state.
@en
prefLabel
Nonheme oxo-iron
@nl
Nonheme oxo-iron(IV) intermedi ...... d activation transition state.
@ast
Nonheme oxo-iron(IV) intermedi ...... d activation transition state.
@en
P2860
P356
P1476
Nonheme oxo-iron(IV) intermedi ...... d activation transition state.
@en
P2093
Shengfa Ye
P2860
P304
P356
10.1073/PNAS.1008411108
P407
P50
P577
2011-01-10T00:00:00Z