摘要
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。
Some quantum chemical descriptors derived from HF/3-21G are used to study Quantitative Structure-Property Relationship （QSPR） and Quantitative Structure-Activity Relationship （QSAR） of some organotin compounds. The results show that there is a good multivariate linear relationship between n-octanol/water partition coefficients of the organotin compounds and the molecular polarizability and the van der waals volumes of the molecule. Furthermore, the toxicity of organotin compounds on Daphnia magna was good correlated to the highest occupied orbital energies and the molecular hydration energies. Successful QSPR and QSAR with correlation for the selected organotin compounds were developed.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2008年第1期104-106,共3页
Computers and Applied Chemistry
基金
安徽省教育厅自然科学基金(2006KJ156B)
