用结构信息自相关拓扑指数预测环烷烃的折光指数

Predicting the Refractive Index of Cycloalkane Using Structure Information Autocorrelation Topological Index

原子特征值(βi)被定义为βi=(ni-1)(Xi/Xc)0.5·(ni—1)·mi-(mi/mc)0.5·hi。由βi构建结构信息自相关拓扑指数tF的公式为:tF=Σ(βi·βj)0.5。它们与74种环烷烃的折光指数(nD)的二元回归方程为:nD=-8.09900F-1.5+5.75371F-1.5+1.4741。环烷烃折光指数的计算值与实验值一致,平均误差为0.46%。

Atomic characteristic value (β_(i)) is defined as β_(i) =(n_(i)-1)(X_(i )/ X_(c))^(0.5·( n_i- 1))·m_(i)-(m_(i )/ m_(c))^(0.5)·h_(i ). The structure information autocorrelation topological index of atomic characteristic (~tF) is set up with the β_(i),and defined as ^(t)F=Σ(β_(i)·β_(j))^(0.5) . The refractive indexes (n_(D)), for the 74 cycloalkanes are correlated with these topological indices. The regression equations are proposed as follows: n_(D) = -8.0990^(0)F ^(-1.5) +5.7537^(1)F ^(-1.5 )+1.4741. The results show that the calculated refractive indexes of cycloalkanes are in good agreement with the experimental data,with mean relative deviation of 0.46% .