TY - JOUR
T1 - Alkane hydroxylation by cytochrome P450
T2 - Is kinetic isotope effect a reliable probe of transition state structure?
AU - Ogliaro, François
AU - Filatov, Michael
AU - Shaik, Sason
PY - 2000/12
Y1 - 2000/12
N2 - Computed kinetic isotope effect (KIE) values for methane hydroxylation by Cytochrome P450, in both high- and low-spin states, compare well with KIE's for model hydrogen abstraction reactions, thereby demonstrating the utility of KIE as a mechanistic probe and supporting a two-state-rebound mechanism.
AB - Computed kinetic isotope effect (KIE) values for methane hydroxylation by Cytochrome P450, in both high- and low-spin states, compare well with KIE's for model hydrogen abstraction reactions, thereby demonstrating the utility of KIE as a mechanistic probe and supporting a two-state-rebound mechanism.
KW - Cytochrome P450
KW - Density functional calculations
KW - Hydroxylation
KW - Isotope effects
KW - Metalloenzymes
UR - http://www.scopus.com/inward/record.url?scp=0033669428&partnerID=8YFLogxK
U2 - 10.1002/1099-0682(200012)2000:12<2455::AID-EJIC2455>3.0.CO;2-4
DO - 10.1002/1099-0682(200012)2000:12<2455::AID-EJIC2455>3.0.CO;2-4
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AN - SCOPUS:0033669428
SN - 1434-1948
SP - 2455
EP - 2458
JO - European Journal of Inorganic Chemistry
JF - European Journal of Inorganic Chemistry
IS - 12
ER -