脂肪醇物理化学性质的拓扑指数法研究

Molecular topological indexs research on physical and chemical properties of aliphatic alcohols

借助基团体积的贡献值和分子中各原子的支化度,写出分子的距离矩阵Di,由Di构建新拓扑指数zi=ln(λmax+λmid);同时,引进分子的结构描述符Qc、有机性无机性比值OI,用多元线性回归关联脂肪醇的-lgS,-lgKow,RI,复相关系数均在0.99以上。

Distance matrix D_i of an molecule is defined in terms of contribution of unit volume and branch vertex of atomes in a molecule.The new molecular topological index Z_i is set up by eigen value of D_i as Z_i=ln(λmax+λmid).Meanwhile,introduce molecular structure descriptor Qc and a rate of data of organic and inorganic quality(OI),and research-lgS,-lgKow and RI of alcohols,the correlation coefficient is equal to more than 0.99 by multivariate linear regression (MLR)analysis.