摘要
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.
出处
《广西大学学报(自然科学版)》
CAS
CSCD
1997年第3期218-221,共4页
Journal of Guangxi University(Natural Science Edition)