Ab Initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Part 7. The nitrosation of amines by nitrosyl chloride

C.A. Reynolds, C. Thomson

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Ab Initio molecular orbital calculations using split-valence 3-21G and 4-31G basis sets are reported on the formation of ONCl from HONO and HCl and on the formation of H2NNO from NH3 and ONCl. Both minima and transition structures were fully optimized. The energy barriers for both reactions are low, due in part to the flat nature of the potential-energy surfaces, showing that the reactions proceed readily. The calculations show that both reactions may proceed via a low-energy closed shell mechanism without the explicit involvement of water molecules in the transition structure. The calculations also identify the structural features involved in the saddle points for both reactions.
Original languageEnglish
Pages (from-to)1337-1340
JournalJournal of the Chemical Society, Perkin Transactions 2
Volume1987
Issue number9
DOIs
Publication statusPublished - 1987
Externally publishedYes

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