摘要
对分子价连接性拓扑指数中杂原子价点价δνi 进行了改进 ,重新定义了一个价点价δhi。并用δhi 构建的新价连接性拓扑指数nχh(n =0 ,1,2 ,3,… ,n)中 0价、1价、2价连接性拓扑指数研究了烃衍生物标准生成焓 -ΔfHm(g) 与其之间的相关性 ,相关系数均在 0 .99以上。δhi 和nχh具有物理意义明确。
A novel valence of vertex δ ν i for heteroatoms used in molecular valence connectivity topology and the improved molecular valence connectivity topology index nχ h(n=0,1,2,…,n) were defined by means of δ ν i as : nχ h=(δ h i δ h j δ h k …) -0.5 . 0χ h , 1χ h and 2χ h among nχ h is defined as: 0χ h=mi=1(δ h i ) -0.5 , 1χ h=m 1k=1(δ h i δ h j ) -0.5 , 2χ h=m 2t=1(δ h i δ h j δ h k ) -0.5 ,. Not only had nχ h the good discrimination between the isomeric alcohol, but 0χ h , 1χ h , 2χ h were highly correlated with standard formation enthalpies of gasous phase -Δ f H m(g) (R>0.99) for alkyl derivatives. It has been demonstrated that δ h i and 0χ h , 1χ h , 2χ h were clear in physical meaning and easy to compute.
关键词
价连接性指数
烃衍生物
标准生成焓
杂原子
价点价
分子拓扑指数
valence connectivity index
alkyl derivatives standard formation enthalpies
QSPR
heteroatons
valence of vertex
