An ab initio study of the SN2 reaction of 1- and 3-methyltriazene with halide ions

Autor:	Cory C. Pye, Thomas G. Enright, Katherine G. Doucet, Keith Vaughan
Rok vydání:	2006
Předmět:	Chemistry Guanine Ab initio Halide Condensed Matter Physics Photochemistry Biochemistry chemistry.chemical_compound Computational chemistry Ab initio quantum chemistry methods Nucleophilic substitution SN2 reaction Physical and Theoretical Chemistry Triazene
Zdroj:	Journal of Molecular Structure: THEOCHEM. 801:21-28
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2006.08.059
Popis:	It has been proposed that methyltriazenes methylate the O6-oxygen of guanine, resulting in the formation of methylguanine which is thought to be responsible for the cytotoxic properties of triazene-containing anti-neoplastic agents, such as Dacarbazine. The results of a series of model ab initio calculations of the bimolecular nucleophilic substitution (SN2) reaction between 1,3- and 3,3-dimethyltriazene and the halide ions are presented here. This second paper of a series of investigations of carbon centered SN2 reactions involving methyltriazenes and halide ions furthers our understanding of the proposed mechanism of triazene-containing anti-neoplastic agents.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::49d6e077773eb4007095704d5067e369 https://doi.org/10.1016/j.theochem.2006.08.059 Zobrazit plný text záznamu Full Text from ScienceDirect