摘要
应用BLYP方法计算得到的量子化学参数,对氯代苯酚类化合物进行了定量结构-活性相关(Q SAR)研究,并用逐步回归法建立了相关方程,经过残差分析,证明线性方程统计意义很好.结果表明,该类化合物对发光细菌的毒性作用随分子氯取代基数增多而增强,随分子最高占据轨道能级的增高而增大.
Some quantum chemical parameters are derived by use of BLTP methods and the Quantitative Structure-Activity Relationship （QSAR） of the toxicity of some substituted chlorophenols and their structure are studied. Equations are obtained by multiple regressions. It is proved by the S. E test that the linear models are most satisfying. Results show that the toxicity of the substituted chloro-phenols to microtox increases with the increase of the number of chlorine atoms and the increase of energy of the highest occupied molecular orbit （Ehomo）.
出处
《内蒙古工业大学学报（自然科学版）》
2005年第2期101-104,共4页
Journal of Inner Mongolia University of Technology：Natural Science Edition
关键词
发光细菌
氯代苯酚类化合物
定量结构活性关系
量子化学计算
microtox
substituted chloro- phenols
quantitative structure-activity relationship
quantum chemistry calculation
