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Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science
RESEARCH ARTICLE

Increased Stability of NO and NS Heterocyclic Carbenes?

David C. Graham and Brian F. Yates

Australian Journal of Chemistry 57(4) 359 - 364
Published: 02 April 2004

Abstract

Density functional theory has been used to investigate the effects of alkylation and oxidation on the stability of NO and NS heterocyclic carbenes. While O- and S-alkylation leads to a dramatic increase in stability with respect to dimerization, oxidation of the NS heterocyclic carbene to form the sulphoxide appears to have the opposite effect.

Keywords: computational chemistry— density functional theory— heterocyclic carbenes

https://doi.org/10.1071/CH03248

© CSIRO 2004

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