致癌性胺离子反应过程中电荷和化学位移的计算

Calculation of charge distributions and chemical shift in carcinogenic reaction

应用原子-键电负性均衡方法中的σπ模型(ABEEMσπ)计算了由致癌性胺离子所参与的反应过程中的电荷分布,所计算出的电荷分布可以和从头算很好的相关联,并且所需要的时间也大大的缩短;同时应用从头计算程序计算致癌性胺离子反应过程中的NMR化学位移.结果表明,在反应过程中电荷的变化和NMR化学位移的变化有很好的对应关系.

Using atom-bond electronegativity equalization model （ABEEM）, the charge in the reactions concerning of a carcinogenic reaction are calculated. The obtained ABEEM charge may be well relevant to those using ab initio method. Compared to ab initio method, ABEEM method is also timesaving. The changes of ABEEM charge are in fair agreement with the changes of chemical shift.