摘要
提出了分子中“局部偶极矩”的概念，并在ＤＰＳ／８计算机上用ＳＣＦ－ＣＮＤＯ／２法进行了局部偶极矩的计算，结果发现，酚类化合物的杀菌活性和该分子苯环上的局部偶极矩大小有关；所计算的近２０个分子。
The concept of “partial moment of dipole” in molecule is introduced and is computed on the DPS/8 computer by the way of SCF-CNDO/2. The result revealed that the activity of sterilization of enzymatical compounds has some relationship with the change of partial moment dipole on the benzene ring of the molecule.The partial moment dipole and phenol coefficient of the approximate 20 molecules that are computed conform to the linear relationship.
出处
《郑州轻工业学院学报》
1996年第2期32-35,共4页
Journal of Zhengzhou Institute of Light Industry（Natural Science）
关键词
酚系数
结构
杀菌活性
酚类物质
prtial moment dipole
phenol coefficient
quantum chemistry
structure of matter
bactericides
