摘要
采用密度泛函理论的B3LYP、BP86、BPW91、B3PW91四种方法,在6-311+G(d,p)基组水平上计算研究了Cun(n=1-6)团簇与CunC6H6(n=1-6)配合物的各个异构体结构和频率,比较各异构体间的能量关系,得到最稳定的几何构型.通过分析铜苯配合物的结合能和前线轨道等性质,从而了解该类配合物的作用机理.
The complexes of Cun(n=1-6)and CunC6H6(n=1-6)have been investigated by using the B3 LYP、BP86、BPW91、B3 PW91 of density functional theory,with the 6-311+G(d,p)basis set.The most stable geometries were completely optimized and then characterized as energy minimums without imaginary frequencies on the basis of the frequency analysis.Based on the DFT calculations,the properties of complex,such as binding energy and frontier molecular orbitals,are discussed to obtain the mechanisms of complexes.
作者
刘婧
冷艳丽
王环江
慕红梅
张榕芳
张建辉
LIU Jing;LENG Yan-Li;WANG Huan-Jiang;MU Hong-Mei;ZHANG Rong-Fang;ZHANG Jian-Hui(Departmen of Food and Chemical Engineering,Gansu Agriculture Technology College,Lanzhou 730020,China;School of Chemical Engineering,Guizhou Minzu Unversity,Guiyang 550025,China;Department of Enviroment and Chemical Engineering,Lanzhou Resources & Environment Voc-Tech College,Lanzhou 730021,China)
出处
《原子与分子物理学报》
CAS
北大核心
2019年第3期385-390,共6页
Journal of Atomic and Molecular Physics
基金
甘肃省青年科技基金(1606RJYA295)
甘肃省教育厅高等学校科研项目(2015A-196)
甘肃省自然科学基金项目(1606RJZA029)
关键词
密度泛函理论
铜苯配合物
结合能
前线轨道
Density functional theory
Copper-benzene complexes
Binding energy
Frontier molecular orbitals
