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应用量子化学 PM3算法计算得到的量子化学参数 ,进行了部分有机锡化合物的定量结构 -性质关系和定量结构 -活性关系研究 .结果表明 ,有机锡化合物的正辛醇 /水分配系数( log Kow)随着其平均分子极化率 (α)、分子总的芯排斥能 ( CCR)、相对分子质量 ( Mr)和分子最高占据轨道能 ( Ehomo)的增大而增大 ,随着分子电子能 ( EE)和分子总能量 ( TE)的增大而减小 .这些有机锡化合物对大型蚤 ( Daphnia magna)和两种绿藻 ( Scenedesmusobliqunus和 Platymonassp.)的毒性随着 CCR、Mr、α、分子最低未占据轨道能 ( Elumo)和 Ehomo的增大而增大 ,随 EE和 TE的增大而减小 .
The quantitative structure-property relationship and quantitative structure-activity relationship of some organotin compounds were studied by using the quantum chemical parameters calculated by the quantum chemical PM3 algorithm.The results showed that the log Kow of the organotin compounds, With the increase of average molecular polarizability (α), total core rejections (CCR), relative molecular mass (Mr) and molecular maximum occupied orbital energy (Ehomo), with the increase of molecular electron energy EE) and total molecular energy (TE) increased.The toxicity of these organotin compounds to Daphnia magna and two species of green algae (Scenedesmus obliqunus and Platymonassp.) Decreased with the decrease of CCR, Mr, α, The increase of unoccupied Elumo and Ehomo increases with the increase of EE and TE.