Adjacency Hydrogen Topological Index and Its Applications
Jiang Zhongliang · Journal of Tongji University · 2006
A characteristic value of atom i is defined.Based on the adjacency matrix,the adjacency hydrogen topological index()~nH is set up by A_i.The correlation coefficients of-lg S_w,lg K_(ow),pC with()~0H of aliphatic alcohols are 0.990 3,0.993 2,0.990 8 respectively.These correlativities are even better than those of the literature methods.()~0H and orientating group parameter(p) are highly correlated with I of aliphatic alcohols on six stationary phases.Their correlation coefficients are larger than 0.99.The results show that the adjacency hydrogen topological index has high structural selectivity,good property relativity and easy calculation.()~nH is an ideal topological index.The quantitative structure-(property)/activity/retention relationship(QSPR/QSAR/QSRR) models have high relative coefficients and good stability.These models can be used to predict the property/activity/retention of aliphatic alcohols.