Physico-chemical properties of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) diazonium ion: a theoretical investigation.

ABSTRACT: We have explored the physico-chemical properties of NNK diazonium ion to gain insight into its shape, bonding, charge distribution, and ro-vibrational features. This information is essential if the chemical reactivity and physical properties of this important intermediate are to be understood. NNK diazonium ion is a well-known alkylating agent. Its enzymatic production, its reaction with DNA, and its role in mutagenesis/carcinogenesis have all received significant experimental study. Computational work on the ion, however, is lacking. The species is sufficiently small such that its properties may be probed using sophisticated model chemistries. We present the first in silico investigation of NNK diazonium ion. Kohn-Sham density functional theory (B3LYP/6-311G**) and coupled cluster

SUBMITTER: Deligkaris C 

PROVIDER: S-EPMC9037334 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature