期刊论文

中文

中央民族大学学报(自然科学版)

1005-8036

2017

26

1

28-33

10.3969/j.issn.1005-8036.2017.01.004

衡阳市科技局项目（No.2015KJ09）；

本校为第一机构

采用密度泛函理论的B3LYP方法结合PCM溶剂模型计算了19种取代苯甲醇衍生物化合物的量子化学参数,探究它们与其对黑曲霉幼虫的抑制活性间的关系,发现它们与LUMO轨道的能量存在良好的线性关系{Log C^-1=1.38885＋0.00235×（-42.94795×ELUMO）,R^2=0.96998},与分子轨道间能级△E（LUMO-HOMO）也有较强的线性关系.电荷密度分布表明,负电荷分布均匀,发挥活性时以供电子为主.同时,对位取代基的引入对该类化合物的活性能发挥关键作用,这些为此类化合物的结构修饰和开发研究发挥了重要的理论指导意义.

The quantum chemical parameters of 19 kinds of benzyl alcohol derivatives are calculated by B3 LYP method with PCM solvent model. The relationship between molecular activity and their inhibitory activities on aspergillus niger larvae are studied. It is found that the linear relationship between their inhibitory activities and the energy of LUMO orbitals is very good as { log C^-1= 1. 38885＋ 0. 00235 ×（- 42. 94795 × ELUMO）,R^2= 0. 96998 }. Also,the linear relationship between their inhibitory activities and △E（ LUMO-HOMO）is very obvious....