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• W2014767872 endingPage "7936" @default.
• W2014767872 startingPage "7925" @default.
• W2014767872 abstract "Reactions of nitryl chloride (NO2Cl) with imidazole, taken as a model for the guanine base of DNA, leading to the formation of 2-oxoimidazole (2-oxoIm), 2-chloroimidazole (2-chloroIm), and 2-nitroimidazole (2-nitroIm) corresponding to the 8-oxo, 8-chloro, and 8-nitro derivatives of guanine were studied at the B3LYP and MP2 levels of theory employing the 6-31+G* and AUG-cc-pVDZ basis sets in gas phase. In order to incorporate solvent effect, all the B3LYP/AUG-cc-pVDZ optimized structures were solvated in aqueous media at the B3LYP/AUG-cc-pVDZ and MP2/AUG-cc-pVDZ levels of theory using the polarizable continuum model (PCM). A single mechanism was found for the formation of 2-oxoIm, while two and three mechanisms were found for the formation of 2-nitroIm and 2-chloroIm respectively. Each of these reaction mechanisms involves two steps. The calculated barrier energies show that the formation of 2-nitroIm would occur more efficiently than those of 2-oxoIm and 2-chloroIm. It suggests that formation of 8-nitroguanine would be the main DNA lesion caused by NO2Cl, which is consistent with experimental observations." @default.
• W2014767872 created "2016-06-24" @default.
• W2014767872 creator A5087541187 @default.
• W2014767872 creator A5016091075 @default.
• W2014767872 date "2008-06-11" @default.
• W2014767872 modified "2023-09-27" @default.
• W2014767872 title "Reactions of NO₂Cl with Imidazole: A Model Study for the Corresponding Reactions of Guanine" @default.
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• W2014767872 doi "https://doi.org/10.1021/jp801093r" @default.
• W2014767872 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18543984" @default.
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