Ab initio calculations relevant to the mechanism of chemical carcinogenesis by nitrosamines. Part 5. The role of diazomethane

C.A. Reynolds, C. Thomson

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Recent work suggested that the role of diazomethane in carcinogenesis by nitrosamines should be reinvestigated. Ab initio self-consistent-field gradient calculations using a 4–21 G basis set have shown that on energetic grounds the involvement of diazomethane cannot be excluded. Diazomethane may be formed as a minor product in the presence of methanediazohydroxide and base. The transition structure for the direct formation of diazomethane from methanediazohydroxide is reported; the second-order Møller–Plesset (MP2) energy barrier suggests that this exothermic reaction may proceed slowly.
Original languageEnglish
Pages (from-to)1927-1931
Number of pages5
JournalJournal of the Chemical Society, Perkin Transactions 2
Volume12
DOIs
Publication statusPublished - 1986
Externally publishedYes

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