【摘要】 为了探讨“湾区原程”,本文采用CNDO/2分子轨道方法计算了苯并[c]菲,1.2—二氢苯并[c]菲等。计算结果表明,代谢物的湾区碳原子净电荷与其致癌活性有关。代谢物的致癌活性随着湾区碳原子的正电荷增加而变大。更多还原

【Abstract】 In order to make clear the“bay-region”mechanism,CNDO/2 molecular orbital method has been used to the calculations of benzo(c)phenanthrene, 1,2-dihydrobenzo(c)phenanthrene.Calculated results indicate that there exists a correlation between net charge of bay-region carbon atoms and carcinogenic act- ivity of the metabolites,the activity becomes stronger as the positive charge increases.更多还原