摘要
在分子拓扑理论基础上,针对不饱和键,提出一个计算有机物分子中成键原子δzi 的新方法,以此建构了一个新的分子连接性指数mχz,用其中的0χz 及碳原子数N 与50 个烯烃、21 个炔烃的热力学性质-ΔrH m (g), S m (g),ΔrG m (g)关联,相关系数分别为0 998 8, 0 999 6, 0 993 0和0 999 98, 0 999 93, 0 999 7.取得满意的结果,为预测同类化合物的热力学性质提供了一种有效方法.
On the basis of molecular topological theory, a new method of calculating δ z i of bonding atoms in molecules is proposed in this paper. Based on δ z i a novel molecular connectivity index mχ z is set up. Correlation between 0χ z, N and thermodynamic property of olefine and alkyne is studied, the results are good. The correlation coefficients are 0.998 8, 0.999 6, 0.993 0, 0.999 98, 0.999 93, 0.999 7. This provides an effective method to estimate the thermodynamic property of unsaturated hydrocarbons.
出处
《徐州师范大学学报（自然科学版）》
CAS
2005年第2期60-62,67,共4页
Journal of Xuzhou Normal University(Natural Science Edition)
基金
江苏省教育厅自然科学基金资助项目(02KJB150008)
