【摘要】 应用在密度泛函理论和电负性均衡原理基础上发展的原子-键电负性均衡方法的σπ模型(即ABEEM σπ模型),并结合自编程序,对5种典型的含氮杂环化合物的电荷分布进行了计算.计算结果表明,所得的电荷分布可以和从头计算结果有非常好的一致性,进一步验证了ABEEM σπ模型的合理性和可靠性更多还原

【Abstract】 By applying the atom-bond electronegativity equalization σπ model,i.e.ABEEM σπ model,which is based on the density functional theory and electronegativity equalization principle,the charge distributions of five typical heterocyclic compounds containing nitrogen atom were studied.Results show very good consistencies with those of ab initio calculations,and this validates further the rationality and reliability of the ABEEM σπ model.更多还原