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N -亚硝基类化合物是一类致癌性很强的化合物[1] 。本文从量子化学角度应用HMO法对五种直链烷烃亚硝基类化合物的致癌机理和致癌活性作一估价和比较。从计算结果的整体发现 ,亚硝基的致癌活性与烷基所含碳原子数并不成反比关系。我们认为当烷基中碳原子数n >2时 ,各有 2个甲基化部位和 2个烷基化部 ,由于空间位阻使其烷基化作用较甲基化困难 ,故二甲基亚硝胺的致癌活性最大 ,而二正戊基亚硝胺的致癌活性最小
N - nitroso compounds are a class of highly carcinogenic compounds [1]. In this paper, HMO method was used to evaluate the carcinogenicity and carcinogenicity of five linear alkane nitroso compounds from the perspective of quantum chemistry. From the overall calculation results, the carcinogenic activity of nitroso is not inversely proportional to the number of carbon atoms contained in the alkyl group. In our opinion, when the number of carbon atoms in the alkyl group is n> 2, two methylated sites and two alkylated sites each have a hindered alkylation due to steric hindrance. Therefore, dimethyl Nitrosamines have the highest oncogenic activity, while di-n-amylnitrosamine has the lowest oncogenic activity