Hydrogen abstractions from methyl groups by atomic oxygen. Kinetic isotope effects calculated from MNDO/UHF results and an assessment of their applicability to monooxygenase-dependent hydroxylations

The semiempirical MNDO SCF-MO method has been applied to the calculation of kinetic isotope effects for methyl-hydrogen abstraction reactions involving O(/sup 3/P) and CH/sub 4/, propene, toluene, CHCl/sub 3/, and acetone. Transition states for these abstractions were characterized, and appropriate...

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Veröffentlicht in:	J. Phys. Chem.; (United States) 1983-03, Vol.87 (6), p.1081-1085
Hauptverfasser:	Pudzianowski, Andrew T, Loew, Gilda H
Format:	Artikel
Sprache:	eng
Schlagworte:	400302 - Organic Chemistry- Isotope Effects- (-1987) ACETONE ALKANES ALKENES AROMATICS BETA DECAY RADIOISOTOPES BETA-MINUS DECAY RADIOISOTOPES CHLORINATED ALIPHATIC HYDROCARBONS CHLOROFORM DATA DEUTERIUM ELEMENTS EXPERIMENTAL DATA HALOGENATED ALIPHATIC HYDROCARBONS HYDROCARBONS HYDROGEN HYDROGEN ISOTOPES INFORMATION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ISOTOPE EFFECTS ISOTOPES KETONES LIGHT NUCLEI METHANE NONMETALS NUCLEI NUMERICAL DATA ODD-EVEN NUCLEI ODD-ODD NUCLEI ORGANIC CHLORINE COMPOUNDS ORGANIC COMPOUNDS ORGANIC HALOGEN COMPOUNDS PROPYLENE RADIOISOTOPES STABLE ISOTOPES TOLUENE TRITIUM YEARS LIVING RADIOISOTOPES
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