TY - JOUR
T1 - On the 'rebound' mechanism of alkane hydroxylation by cytochrome P450
T2 - Electronic structure of the intermediate and the electron transfer character in the rebound step
AU - Filatov, Michael
AU - Harris, Nathan
AU - Shaik, Sason
PY - 1999/12/3
Y1 - 1999/12/3
N2 - 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 1a in the rebound mechanism.
AB - 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 1a in the rebound mechanism.
KW - Alkane hydroxylations
KW - C-H activation
KW - CytoChrome P450
KW - Density functional calculations
KW - Enzyme catalysis
UR - http://www.scopus.com/inward/record.url?scp=0033521186&partnerID=8YFLogxK
U2 - 10.1002/(sici)1521-3773(19991203)38:23<3510::aid-anie3510>3.0.co;2-%23
DO - 10.1002/(sici)1521-3773(19991203)38:23<3510::aid-anie3510>3.0.co;2-%23
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AN - SCOPUS:0033521186
SN - 1433-7851
VL - 38
SP - 3510
EP - 3512
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 23
ER -