键连接矩阵特征根与脂肪醇的沸点

Eigenvalue of bonding orbital-connection matrix and boiling point of fatty alcohols

应用键连接矩阵特征根 ,脂肪醇的沸点 (Tb)变化规律分析两个分子结构信息参数EVM和PEI定量关联。EVM为醇中烷基的键连接矩阵特征根之和 ,PEI为烷基的极化效应指数。其模型能较好的预测醇的沸点 ,对 118种脂肪族一元醇进行回归分析 ,得相关系数R =0 99174 ,标准偏差仅 4 5 5 5℃。

Using the eigenvalues of connecting- orbital matrix, the boiling point (T_b) change rule of fatty alcohols were modeled by two descriptors EVM and PEI. Where EVM is the sum of eigenvalue of bonding orbital-connection matrix of the alkyl group and PEI is the polarizibility of alkyl. The established model predict the T_b of ROH well. For the 118 ROH, the correlation expression with correlation coefficient R=0.99174 and standard derivation S=4.555 ℃ are obtained .