Abstract
Methyltriazene and the O6 oxygen of guanine are believed to undergo a bimolecular nucleophilic substitution (SN2) reaction to form methylguanine, which is proposed to be responsible for the cytotoxic properties of triazene-containing anti-neoplastic agents, such as Dacarbazine. To better understand the proposed mechanism of triazene-containing anti-neoplastic agents, a series of ab initio studies investigating the SN2 reaction between methyltriazenes and halide ions were undertaken. The results of our investigation of the SN2 reaction between 1,3,3-trimethyltriazene and the halide ions are presented here.Key words: triazene, trimethyltriazene, Dacarbazine, Temozolomide, bimolecular nucleophilic substitution reaction.
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