Extended hartree-fock theory of chemical reactions. VIII. hydroxylation reactions by P450

International Journal of Quantum Chemistry

Volumn 108, Issue 15, 2008, Pages 2991-3009

  Isobe, Hiroshi ^a   Nishihara, Satomichi ^a   Shoji, Mitsuo ^a   Yamanaka, Shusuke ^a   Shimada, Jiro ^b   Hagiwara, Masayuki ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

^b NEC CORPORATION   (Japan)

Author keywords

Compound I; Density functional theory; Hydroxylation reaction; Nonradiative transition; P450

Indexed keywords

ABSTRACTING; CHEMICAL REACTIONS; DENSITY FUNCTIONAL THEORY; EXCITED STATES; GRAFTING (CHEMICAL); HYDROCARBONS; HYDROGEN; MOLECULAR OXYGEN; OXYGEN; PARAFFINS; PORPHYRINS; RATE CONSTANTS; SYNTHESIS (CHEMICAL);

ATOM ABSTRACTIONS; CATION RADICALS; COMPOUND I; DIRADICAL; HYDROGEN ABSTRACTIONS; HYDROXYLATION REACTION; HYDROXYLATION REACTIONS; INTERMEDIATE COMPLEXES; INTERSYSTEM CROSSINGS; ISOELECTRONIC ANALOGIES; NONRADIATIVE TRANSITION; NONRADIATIVE TRANSITIONS; P450; REACTION PATHWAYS; SINGLET EXCITED STATES; SINGLET STATES; TRANSITION STATES; TRIMETHYLMETHANE;

HYDROXYLATION;

EID: 55349094691     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21874     Document Type: Conference Paper

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