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On the “Rebound” Mechanism of Alkane Hydroxylation by Cytochrome P450: Electronic Structure of the Intermediate and the Electron Transfer Character in the Rebound Step
Author(s) -
Filatov Michael,
Harris Nathan,
Shaik Sason
Publication year - 1999
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/(sici)1521-3773(19991203)38:23<3510::aid-anie3510>3.0.co;2-#
Subject(s) - character (mathematics) , hydroxylation , mechanism (biology) , alkane , chemistry , electron transfer , stereochemistry , electron , chemical physics , photochemistry , physics , organic chemistry , hydrocarbon , nuclear physics , geometry , mathematics , quantum mechanics , enzyme
Two electromeric forms, a and b ( a is the ground state in a solvent) exist for the hydroxo–iron complex 1 , an intermediate in the rebound mechanism of alkane hydroxylation by cytochrome P450. Results of density functional and model solvent calculations of various species are in agreement with experimental findings, and imply the role of 1 a in the rebound mechanism.