A theory for bioinorganic chemical reactivity of oxometal complexes and analogous oxidants: the exchange and orbital-selection rules.
暂无分享,去创建一个
[1] G. Zaikov,et al. On the Quantum-Chemical Modeling , 2013 .
[2] S. Shaik,et al. Intramolecular gas-phase reactions of synthetic nonheme oxoiron(IV) ions: proximity and spin-state reactivity rules. , 2012, Chemistry.
[3] S. Shaik,et al. The origins of dramatic axial ligand effects: closed-shell Mn(V)O complexes use exchange-enhanced open-shell States to mediate efficient H abstraction reactions. , 2012, Angewandte Chemie.
[4] F. Pfaff,et al. Spectroscopic capture and reactivity of S = 1/2 nickel(III)-oxygen intermediates in the reaction of a Ni(II)-salt with mCPBA. , 2012, Chemical communications.
[5] K. Ray,et al. The biology and chemistry of high-valent iron–oxo and iron–nitrido complexes , 2012, Nature Communications.
[6] A. D. Lindsay,et al. Spin-forbidden hydrogen atom transfer reactions in a cobalt biimidazoline system , 2012 .
[7] H. Gray,et al. Electronic Structures of Oxo-Metal Ions , 2011 .
[8] S. Shaik,et al. Modeling C–H Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes: What Role Do Counter Ions Play? , 2011 .
[9] L. Que,et al. Substrate-triggered activation of a synthetic [Fe2(μ-O)2] diamond core for C-H bond cleavage. , 2011, Journal of the American Chemical Society.
[10] R. O'hair,et al. C-H bond activation of methanol and ethanol by a high-spin Fe(IV)O biomimetic complex. , 2011, Angewandte Chemie.
[11] L. Que,et al. A more reactive trigonal-bipyramidal high-spin oxoiron(IV) complex with a cis-labile site. , 2011, Journal of the American Chemical Society.
[12] S. Fukuzumi,et al. Formation of a ruthenium(IV)-oxo complex by electron-transfer oxidation of a coordinatively saturated ruthenium(II) complex and detection of oxygen-rebound intermediates in C-H bond oxygenation. , 2011, Journal of the American Chemical Society.
[13] S. Shaik,et al. A mononuclear nonheme iron(IV)-oxo complex which is more reactive than cytochrome P450 model compound I† , 2011 .
[14] Patrick L. Holland,et al. Selectivity and mechanism of hydrogen atom transfer by an isolable imidoiron(III) complex. , 2011, Journal of the American Chemical Society.
[15] S. Shaik,et al. Comment on "A low-spin ruthenium(IV)-oxo complex: does the spin state have an impact on the reactivity". , 2011, Angewandte Chemie.
[16] P. Comba,et al. An oxocobalt(IV) complex stabilized by Lewis acid interactions with scandium(III) ions. , 2011, Angewandte Chemie.
[17] S. Shaik,et al. Does the TauD enzyme always hydroxylate alkanes, while an analogous synthetic non-heme reagent always desaturates them? , 2011, Journal of the American Chemical Society.
[18] J. Mayer,et al. Understanding hydrogen atom transfer: from bond strengths to Marcus theory. , 2011, Accounts of chemical research.
[19] S. Shaik,et al. Exchange-enhanced reactivity in bond activation by metal-oxo enzymes and synthetic reagents. , 2011, Nature chemistry.
[20] K. Morokuma,et al. Ferric superoxide and ferric hydroxide are used in the catalytic mechanism of hydroxyethylphosphonate dioxygenase: a density functional theory investigation. , 2010, Journal of the American Chemical Society.
[21] Anilesh Kumar,et al. Oxygen atom transfer reactions from isolated (oxo)manganese(V) corroles to sulfides. , 2010, Journal of the American Chemical Society.
[22] F. Neese,et al. Analysis of reaction channels for alkane hydroxylation by nonheme iron(IV)-oxo complexes. , 2010, Angewandte Chemie.
[23] S. D. de Visser,et al. Unprecedented rate enhancements of hydrogen-atom transfer to a manganese(V)-oxo corrolazine complex. , 2010, Angewandte Chemie.
[24] F Matthias Bickelhaupt,et al. The activation strain model of chemical reactivity. , 2010, Organic & biomolecular chemistry.
[25] Hui Chen,et al. Exchange-Enhanced H-Abstraction Reactivity of High-Valent Nonheme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories , 2010 .
[26] S. Shaik,et al. The fundamental role of exchange-enhanced reactivity in C-H activation by S=2 oxo iron(IV) complexes. , 2010, Angewandte Chemie.
[27] L. Que,et al. Million-fold activation of the [Fe2(μ-O)2] diamond core for C-H bond cleavage , 2010, Nature chemistry.
[28] Martin Maurer,et al. Oxidation of cyclohexane by high-valent iron bispidine complexes: tetradentate versus pentadentate ligands. , 2009, Inorganic chemistry.
[29] P. Comba,et al. Iron vs. ruthenium--a comparison of the stereoselectivity in catalytic olefin epoxidation. , 2009, Dalton transactions.
[30] L. Que,et al. A synthetic high-spin oxoiron(IV) complex: generation, spectroscopic characterization, and reactivity. , 2009, Angewandte Chemie.
[31] E. Baerends,et al. 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. , 2009, Inorganic chemistry.
[32] E. Solomon,et al. Peroxo and oxo intermediates in mononuclear nonheme iron enzymes and related active sites. , 2009, Current opinion in chemical biology.
[33] F. Neese,et al. Quantum chemical studies of C-H activation reactions by high-valent nonheme iron centers. , 2009, Current opinion in chemical biology.
[34] S. Shaik,et al. 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. , 2008, Angewandte Chemie.
[35] S. Shaik,et al. A two-state reactivity rationale for counterintuitive axial ligand effects on the C-H activation reactivity of nonheme FeIV=O oxidants. , 2008, Chemistry.
[36] R. Crabtree,et al. The rebound mechanism in catalytic C-H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species. , 2008, Chemical communications.
[37] E. Solomon,et al. Spectroscopic and quantum chemical studies on low-spin FeIV=O complexes: Fe-O bonding and its contributions to reactivity. , 2007, Journal of the American Chemical Society.
[38] C. Walsh,et al. Non‐Heme Fe(IV)—Oxo Intermediates , 2007 .
[39] W. Nam. High‐Valent Iron(IV)—Oxo Complexes of Heme and Non‐Heme Ligands in Oxygenation Reactions , 2007 .
[40] M. Blomberg,et al. Quantum chemical modeling of the oxidation of dihydroanthracene by the biomimetic nonheme iron catalyst [(TMC)FeIV(O)]2+ , 2007 .
[41] W. Nam. Dioxygen Activation by Metalloenzymes and Models , 2007 .
[42] E. Baerends,et al. The Role of Equatorial and Axial Ligands in Promoting the Activity of Non-Heme Oxidoiron(IV) Catalysts in Alkane Hydroxylation , 2007 .
[43] Lawrence Que,et al. The road to non-heme oxoferryls and beyond. , 2007, Accounts of chemical research.
[44] C. Krebs,et al. Enzymatic C-H activation by metal-superoxo intermediates. , 2007, Current opinion in chemical biology.
[45] L. Que,et al. A tosylimido analogue of a nonheme oxoiron(IV) complex. , 2006, Angewandte Chemie.
[46] E. Solomon,et al. Spectroscopic and electronic structure studies of aromatic electrophilic attack and hydrogen-atom abstraction by non-heme iron enzymes , 2006, Proceedings of the National Academy of Sciences.
[47] Tomasz Borowski,et al. Modeling enzymatic reactions involving transition metals. , 2006, Accounts of chemical research.
[48] T. D. Stack,et al. Hydrogen atom abstraction by a mononuclear ferric hydroxide complex: insights into the reactivity of lipoxygenase. , 2006, Inorganic chemistry.
[49] Sason Shaik,et al. Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexes. , 2006, Journal of the American Chemical Society.
[50] S. D. de Visser. Propene activation by the oxo-iron active species of taurine/alpha-ketoglutarate dioxygenase (TauD) enzyme. How does the catalysis compare to heme-enzymes? , 2006, Journal of the American Chemical Society.
[51] W. Nam,et al. A Thiolate-Ligated Nonheme Oxoiron(IV) Complex Relevant to Cytochrome P450 , 2005, Science.
[52] Sason Shaik,et al. Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450. , 2005, Journal of the American Chemical Society.
[53] Rudi van Eldik,et al. Introduction: Inorganic and Bioinorganic Mechanisms , 2005 .
[54] Sason Shaik,et al. Theoretical investigation of C--H hydroxylation by (N4Py)Fe(IV)=O(2+): an oxidant more powerful than P450? , 2005, Journal of the American Chemical Society.
[55] L. Que,et al. Nonheme FeIVO complexes that can oxidize the C-H bonds of cyclohexane at room temperature. , 2004, Journal of the American Chemical Society.
[56] J. Harvey,et al. Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges. , 2003, Chemical Society reviews.
[57] A. Borovik,et al. Monomeric MnIII/II and FeIII/II complexes with terminal hydroxo and oxo ligands: probing reactivity via O-H bond dissociation energies. , 2003, Journal of the American Chemical Society.
[58] K. Yoshizawa,et al. A spin-orbit coupling study on the spin inversion processes in the direct methane-to-methanol conversion by FeO+ , 2003 .
[59] P. Norrby,et al. Chromium-salen-mediated alkene epoxidation: a theoretical and experimental study indicates the importance of spin-surface crossing and the presence of a discrete intermediate. , 2002, Chemistry.
[60] E. Pravatà,et al. Reply , 2001, British Journal of Cancer.
[61] J. Lipscomb,et al. Desaturation reactions catalyzed by soluble methane monooxygenase , 2001, JBIC Journal of Biological Inorganic Chemistry.
[62] S. Shaik,et al. Two-state reactivity as a new concept in organometallic chemistry. , 2000, Accounts of chemical research.
[63] J. Groves,et al. Unusual Kinetic Stability of a Ground-State Singlet Oxomanganese(V) Porphyrin. Evidence for a Spin State Crossing Effect , 1999 .
[64] S. Shaik,et al. Spin−Orbit Coupling in the Oxidative Activation of H−H by FeO+. Selection Rules and Reactivity Effects , 1997 .
[65] M. Blomberg,et al. Gas Phase Reactions of Second-Row Transition Metal Atoms with Small Hydrocarbons: Experiment and Theory. , 1996 .
[66] W. Goddard,et al. Early- versus late-transition-metal-oxo bonds: the electronic structure of oxovanadium(1+) and oxoruthenium(1+) , 1988 .
[67] W. Goddard,et al. Relationships between bond energies in coordinatively unsaturated and coordinatively saturated transition-metal complexes: a quantitative guide for single, double, and triple bonds , 1988 .
[68] Kazuo Kitaura,et al. A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation , 1976 .
[69] George S. Hammond,et al. A Correlation of Reaction Rates , 1955 .