【摘要】 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%。更多还原

【Abstract】 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 ^tF=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 = -8.0990⁰F ^-1.5 +5.7537¹F ^-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% .更多还原