Ph(x)_n位电荷密度能与生物毒性定构活性相关研究

The Charge Density Energy and Bioassay Toxicity Relationship Study for Ph(x)n and Its Derivations

应用简易的量子化学方法计算了７５个Ｐｈ（ｘ）ｎ的位电荷密度能ＳＨＯＥ，ｉ，以所得的ＳＨＯＥ，ｉ进行定构活性相关（ＱＳＡＲ）研究，结果不同习常．

The charge clensity energy (SHOE,i) of 75 Ph(x)n benzene and its derivations was predicted by the simplified quantum chemical metnod,The quantitaive structure activity relationship(QSAR),Study was perfored using charge density energy (SHOE,i),So some new conclusions had got thas are different from the usual ideas.