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本文用HMO法计算了DNA碱基(A、T、G、C、A—T、G—C)和一系列苯并[α]蒽甲基取代衍生物的超离域度,并用EHMO法计算了苯并[α]芘和苯并[α]蒽的最终代谢致癌活性分子的超离域度.我们看到,以碱基中各个位置的亲电超离域度和苯并[α]芘、苯并[α]蒽的最终代谢致癌活性分子各个位置的近似亲核超离域度作为反应活性指数时,理论计算能较好地与实验结果符合.同时发现,苯并[α]蒽甲基取代衍生物的∑S_r~E—∑_r~E 的数值与其致癌活性间存在着较好的相关性。
In this paper, we calculated the over-domain of DNA bases (A, T, G, C, A-T, G-C) and a series of benzo [a] anthracene methyl substituted derivatives by HMO method and calculated by EHMO The delocalization of final metabolizing oncogenic active molecules of benzo [a] pyrene and benzo [a] anthracene, we have seen that in terms of electrophilic ionization at various positions in the base and benzo [a] pyrene , And the approximate nucleophilic hyperdomains of the final metabolites of benzo [α] anthracene at the positions of the final metabolites as reactivity index, the theoretical calculations are in good agreement with the experimental results. It was also found that benzo [α] anthracene A There is a good correlation between the value of ΣS_r ~ E-Σ_r ~ E and the oncogenic activity of the base-substituted derivatives.