Ab initio multiconfiguration reference perturbation theory calculations on the energetics of low-energy spin states of iron(III) porphyrins

[1]  Abhik Ghosh,et al.  High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report. , 2003, Current opinion in chemical biology.

[2]  S. Lippard,et al.  Soluble methane monooxygenase: activation of dioxygen and methane. , 2002, Current opinion in chemical biology.

[3]  Abhik Ghosh,et al.  High-valent transition metal centers versus noninnocent ligands in metallocorroles: insights from electrochemistry and implications for high-valent heme protein intermediates. , 2002, Journal of inorganic biochemistry.

[4]  S. Licoccia,et al.  Is the corrolate macrocycle innocent or noninnocent? Magnetic susceptibility, Mössbauer, 1H NMR, and DFT investigations of chloro- and phenyliron corrolates. , 2002, Journal of the American Chemical Society.

[5]  Abhik Ghosh Theoretical perspectives on bioinorganic chemistry. Part II. Non-heme metalloenzymes. , 2002, Current opinion in chemical biology.

[6]  R. Friesner,et al.  Quantum chemical studies of methane monooxygenase: comparision with P450. , 2002, Current opinion in chemical biology.

[7]  Abhik Ghosh Guest Section: Theoretical perspectives on bioinorganic chemistry. Part I. Hemes, B12 and F430 , 2001 .

[8]  D L Harris,et al.  High-valent intermediates of heme proteins and model compounds. , 2001, Current opinion in chemical biology.

[9]  Abhik Ghosh,et al.  Electrochemical and Electronic Absorption Spectroscopic Studies of Substituent Effects in Iron(IV) and Manganese(IV) Corroles. Do the Compounds Feature High-Valent Metal Centers or Noninnocent Corrole Ligands? Implications for Peroxidase Compound I and II Intermediates , 2001 .

[10]  Jack Fajer,et al.  Oxidative chemistry of nickel porphyrins , 2001, JBIC Journal of Biological Inorganic Chemistry.

[11]  Abhik Ghosh,et al.  High-valent transition metal centers and noninnocent ligands in metalloporphyrins and related molecules: a broad overview based on quantum chemical calculations , 2001, JBIC Journal of Biological Inorganic Chemistry.

[12]  D. Melamed,et al.  Molecular structures and magnetic resonance spectroscopic investigations of highly distorted six-coordinate low-spin iron(III) porphyrinate complexes. , 2001, Journal of the American Chemical Society.

[13]  H. Gray,et al.  High-Valent Manganese Corroles and the First Perhalogenated Metallocorrole Catalyst. , 2001, Angewandte Chemie.

[14]  T. Vangberg,et al.  Molecular structures and electron distributions of higher-valent iron and manganese porphyrins: Density functional theory calculations and some preliminary open-shell coupled-cluster results , 2001 .

[15]  S. Licoccia,et al.  NMR and EPR investigations of iron corrolates: iron(III) corrolate pi cation radicals or iron(IV) corrolates? , 2000, Inorganic chemistry.

[16]  Abhik Ghosh,et al.  Theoretical studies on high‐valent manganese porphyrins: Toward a deeper understanding of the energetics, electron distributions, and structural features of the reactive intermediates of enzymatic and synthetic manganese‐catalyzed oxidative processes , 2000 .

[17]  G H Loew,et al.  Role of the heme active site and protein environment in structure, spectra, and function of the cytochrome p450s. , 2000, Chemical reviews.

[18]  M. Blomberg,et al.  Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods. , 2000, Chemical reviews.

[19]  T. Wondimagegn,et al.  Valence tautomerism and macrocycle ruffling in nickel(III) porphyrins. , 2000, Journal of inorganic biochemistry.

[20]  Fischer,et al.  The 5/2,3/2 Spin Admixture in the Chloroiron(III) Derivative of the Sterically Crowded 2,3,7,8,12,13,17,18-Octaethyl-5,10,15,20-tetraphenylporphyrin. , 1999, Angewandte Chemie.

[21]  J. Groves,et al.  Unusual Kinetic Stability of a Ground-State Singlet Oxomanganese(V) Porphyrin. Evidence for a Spin State Crossing Effect , 1999 .

[22]  B. Roos Theoretical Studies of Electronically Excited States of Molecular Systems Using Multiconfigurational Perturbation Theory , 1999 .

[23]  Kimihiko Hirao,et al.  THEORETICAL STUDY OF THE ELECTRONIC GROUND STATE OF IRON(II) PORPHINE , 1998 .

[24]  Per-Åke Malmqvist,et al.  Multiconfiguration perturbation theory with imaginary level shift , 1997 .

[25]  S. Peng,et al.  Control of Spin State by Ring Conformation of Iron(III) Porphyrins. A Novel Model for the Quantum-Mixed Intermediate Spin State of Ferric Cytochrome c‘ from Photosynthetic Bacteria , 1997 .

[26]  C. Reed,et al.  A MAGNETOCHEMICAL SERIES. LIGAND FIELD STRENGTHS OF WEAKLY BINDING ANIONS DEDUCED FROM S=3/2, 5/2 SPIN STATE MIXING IN IRON(III) PORPHYRINS , 1996 .

[27]  Kerstin Andersson,et al.  Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function , 1995 .

[28]  T. Dunning,et al.  Calculation of the electron affinities of the second row atoms: Al–Cl , 1993 .

[29]  Brian G. Fox,et al.  High-valent transition metal chemistry. Moessbauer and EPR studies of high-spin (S = 2) iron(IV) and intermediate-spin (S = 3/2) iron(III) complexes with a macrocyclic tetraamido-N ligand , 1993 .

[30]  Arnold L. Rheingold,et al.  Iron octaethyltetraazaporphyrins: synthesis, characterization, coordination chemistry, and comparisons to related iron porphyrins and phthalocyanines , 1992 .

[31]  Björn O. Roos,et al.  Second-order perturbation theory with a complete active space self-consistent field reference function , 1992 .

[32]  Hans W. Horn,et al.  ELECTRONIC STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS: THE PROGRAM SYSTEM TURBOMOLE , 1989 .

[33]  T. H. Dunning Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[34]  C. Reed,et al.  Spin coupling in metalloporphyrin. pi. -cation radicals , 1987 .

[35]  P. Gans,et al.  High-valent iron porphyrins: synthesis, x-ray structures, .pi.-cation radical formulation, and notable magnetic properties of chloro(meso-tetraphenylporphinato)iron(III) hexachloroantimonate and bis(perchlorato)(meso-tetraphenylporphinato)iron(III) , 1986 .

[36]  Martin Gouterman,et al.  Spectra of porphyrins: Part II. Four orbital model , 1963 .