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应用量子化学HF/3-21G从头算法计算得量子化学参数,研究一些有机锡化合物的定量结构-性质关系和定量结构-活性关系。结果表明:有机锡化合物的正辛醇/水分配系数(logK_(ow))与分子极化率和分子范德华体积有关,而有机锡化合物对巨溞(daphnia magna)的急性毒性,则与分子最高占用轨道能和分子水化能有关,并建成它们的构效关系式。
Quantum chemistry HF / 3-21G ab initio method was used to calculate quantum chemical parameters to study the quantitative structure-property relationship and quantitative structure-activity relationship of some organotin compounds. The results showed that the octanol / water partition coefficient (logK ow) of organotin compounds was related to the molecular polarizability and the molecular van der Waals’ volume, while the acute toxicity of organotin compounds to daphnia magna was the highest The occupied orbital energy can be related to molecular hydration energy, and their structure-activity relationship is established.