Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Part 3.—Transition structures in nitrosamine formation and metabolism

CA REYNOLDS, C THOMSON

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Abstract

A large number of fully optimised transition structures for rotation, inversion, N → O CH+3 shifts, N → O CH2OH+ shifts, N → O H+ shifts, N → O H3O+ shifts, N → N H+ shifts and N → N H3O+ shifts of first and second order are reported for several reactions of N-nitrosamines. The optimisations were carried out mainly at the restricted Hartree–Fock level (RHF) with a 4–21G split-valence basis set, but a representative H+-shift saddle point was studied with a 6–31G* double-zeta plus polarisation basis set at both the RHF and second-order Møller–Plesset levels. The relevance of these transition structures to the formation and decomposition of carcinogenic nitrosamines is discussed.
Original languageEnglish
Pages (from-to)485-502
JournalJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
Volume83
Issue number3
DOIs
Publication statusPublished - 1987
Externally publishedYes

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