Journal of the American Chemical Society

Quantum chemical studies of model cytochrome P450 oxidations of amines. 1. MNDO pathways for alkylamine reactions with singlet and triplet oxygen

A Goldblum, GH Loew

Index: Goldblum, Amiram; Loew, Gilda H. Journal of the American Chemical Society, 1985 , vol. 107, # 14 p. 4265 - 4272

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Citation Number: 19

Abstract

Abstract: Reaction pathways for oxidation of ammonia and mono-, di-, and trimethylamine by singlet and triplet oxygen atoms as models for cytochrome P450 enzymatic oxidation have been characterized by using the semiempirical molecular orbital method MNDO. Enthalpies and entropies of formation have been calculated for reactants, transition states, intermediates, and products on closed-shell and triplet pathways, and free energies of ...

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