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.
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[1] Junying Chen,et al. A highly reactive mononuclear non-heme manganese(IV)-oxo complex that can activate the strong C-H bonds of alkanes. , 2011, Journal of the American Chemical Society.
[2] S. Shaik,et al. Modeling C–H Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes: What Role Do Counter Ions Play? , 2011 .
[3] 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.
[4] Frank Neese,et al. Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state , 2011, Proceedings of the National Academy of Sciences.
[5] Anilesh Kumar,et al. Oxygen atom transfer reactions from isolated (oxo)manganese(V) corroles to sulfides. , 2010, Journal of the American Chemical Society.
[6] J. Groves,et al. Manganese porphyrins catalyze selective C-H bond halogenations. , 2010, Journal of the American Chemical Society.
[7] S. D. de Visser,et al. Unprecedented rate enhancements of hydrogen-atom transfer to a manganese(V)-oxo corrolazine complex. , 2010, Angewandte Chemie.
[8] F Matthias Bickelhaupt,et al. The activation strain model of chemical reactivity. , 2010, Organic & biomolecular chemistry.
[9] S. Shaik,et al. The valence bond way: reactivity patterns of cytochrome P450 enzymes and synthetic analogs. , 2010, Accounts of chemical research.
[10] 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.
[11] S. Shaik,et al. Enhanced reactivities of iron(IV)-oxo porphyrin pi-cation radicals in oxygenation reactions by electron-donating axial ligands. , 2009, Chemistry.
[12] S. Mandel,et al. Manganese corroles prevent intracellular nitration and subsequent death of insulin-producing cells. , 2009, ACS chemical biology.
[13] H. Schwarz,et al. Aktivierung der C‐H‐Bindung von Methan bei Raumtemperatur durch nacktes [P4O10].+ , 2009 .
[14] H. Schwarz,et al. Room-temperature C-H bond activation of methane by bare [P(4)O(10)](*+). , 2009, Angewandte Chemie.
[15] R. Crabtree,et al. C-H oxidation by hydroxo manganese(v) porphyrins: a DFT study. , 2009, Chemical communications.
[16] E. Solomon,et al. Peroxo and oxo intermediates in mononuclear nonheme iron enzymes and related active sites. , 2009, Current opinion in chemical biology.
[17] R. Crabtree,et al. A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH-, O2-) from a DFT study. , 2008, Inorganic chemistry.
[18] K N Houk,et al. Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models. , 2008, Journal of the American Chemical Society.
[19] 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.
[20] S. Shaik,et al. Axial ligand tuning of a nonheme iron(IV)–oxo unit for hydrogen atom abstraction , 2007, Proceedings of the National Academy of Sciences.
[21] 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 .
[22] G. Brudvig,et al. Water-splitting chemistry of photosystem II. , 2006, Chemical reviews.
[23] A. Mahammed,et al. Iron and manganese corroles are potent catalysts for the decomposition of peroxynitrite. , 2006, Angewandte Chemie.
[24] D. Schröder,et al. Thermische Aktivierung von Methan: Es geht auch ohne Übergangsmetalle† , 2006 .
[25] D. Schröder,et al. Low-temperature activation of methane: it also works without a transition metal. , 2006, Angewandte Chemie.
[26] Sason Shaik,et al. Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexes. , 2006, Journal of the American Chemical Society.
[27] D. P. Goldberg,et al. Hydrogen atom abstraction by a high-valent manganese(V)-oxo corrolazine. , 2006, Inorganic chemistry.
[28] R. Car,et al. Electronic structure and reactivity of isomeric oxo-Mn(V) porphyrins: effects of spin-state crossing and pKa modulation. , 2006, Inorganic chemistry.
[29] 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.
[30] L. Zakharov,et al. Synthesis, characterization, and physicochemical properties of manganese(III) and manganese(V)-oxo corrolazines. , 2005, Inorganic chemistry.
[31] Walter Thiel,et al. Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexes. , 2005, The journal of physical chemistry. B.
[32] J. Harvey,et al. Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges. , 2003, Chemical Society reviews.
[33] M. Reiher,et al. Reparameterization of hybrid functionals based on energy differences of states of different multiplicity , 2001 .
[34] Gross,et al. Epoxidation Catalysis by a Manganese Corrole and Isolation of an Oxomanganese(V) Corrole We acknowledge the partial support of this research by "The Fund for the Promotion of Research at the Technion". , 2000, Angewandte Chemie.
[35] J. Groves,et al. Unusual Kinetic Stability of a Ground-State Singlet Oxomanganese(V) Porphyrin. Evidence for a Spin State Crossing Effect , 1999 .
[36] L. Kaustov,et al. Spin Transition in a Manganese(III) Porphyrin Cation Radical, Its Transformation to a Dichloromanganese(IV) Porphyrin, and Chlorination of Hydrocarbons by the Latter. , 1997, Inorganic chemistry.
[37] H. Schwarz,et al. Radical-like Behavior of Manganese Oxide Cation in Its Gas-Phase Reactions with Dihydrogen and Alkanes , 1995 .
[38] J. Groves,et al. Oxomanganese(IV) porphyrins identified by resonance Raman and infrared spectroscopy. Weak bonds and the stability of the half-filled t2g subshell , 1988 .
[39] 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 .
[40] Kazuo Kitaura,et al. A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation , 1976 .
[41] M. G. Evans,et al. Inertia and driving force of chemical reactions , 1938 .
[42] R. Bell,et al. The Theory of Reactions Involving Proton Transfers , 1936 .