【摘要】 应用偏最小二乘 ( PLS)算法 ,采用量子化学 PM3算法计算得到的量子化学参数 ,得到了部分有机锡化合物的正辛醇 -水分配系数 ( log Kow)的定量结构 -性质关系 ( QSPR)模型 .应用该模型 ,可以对其他有机锡分子的 log Kow进行初步预测 .影响有机锡分子 log Kow大小的主要因素是分子的大小 ;相对分子质量较大的分子 ,其 log Kow值较大 .此外 ,分子最高占据轨道能 ( Ehomo)对有机锡化合物 log Kow 的大小也有一定的影响 ;Ehomo 较大的分子 ,其log Kow值也较大更多还原

【Abstract】 By means of Partial Least Squares (PLS) method, based on the quantum chemical descriptors computed from PM3 Hamiltonian, quantitative structure property relationship (QSPR) on logarithm of n octanol water partition coefficient (log K ow ) of selected organotin compounds was obtained. The QSPR obtained can be used for the initial prediction of other organotin compounds. The size of the molecules is a main factor affecting the log K ow . Organotin compounds with large molecular weight usually have great log K ow values. In addition, the effect of the energy of the highest occupied molecular orbital ( E homo ) on the log K ow cannot be neglected. Organotin compounds with large E homo tend to have great log K ow values.更多还原