6种氯代乙烯阳离子的密度泛函理论研究  

Density Functional Theory Study on Six Chlorinated Ethylene Cations

作　　者：张晓琳 焉炳飞 刘绍丽 李文佐[1] ZHANG Xiao-lin;YAN Bing-fei;LIU Shao-li;LI Wen-zuo(School of Chemistry and Chemical Engineering,Yantai University,Yantai 264005,China)

机构地区：[1]烟台大学化学化工学院,山东烟台264005

出　　处：《烟台大学学报（自然科学与工程版）》2021年第2期145-149,共5页Journal of Yantai University(Natural Science and Engineering Edition)

基　　金：国家自然科学基金资助项目(21803052);山东省自然科学基金资助项目(ZR2018LB017&ZR2016BM23);烟台大学青年学术骨干专项基金。

摘　　要：应用B3LYP方法和6-311G(d,p)、6-311++G (d,p)、cc-pVTZ基组对全部(共6种)氯代乙烯阳离子进行了理论研究,优化了它们的电子基态的结构,计算了各自对应分子的垂直电离势(VIP)和绝热电离势(AIP)。结果表明,与具有非平面结构的乙烯阳离子不同,六种氯代乙烯阳离子均为平面构型。与分子结构相比,离子的C—Cl键缩短,C=C键增长。计算的各个分子的VIP和AIP与实验值符合的很好。The all six chlorinated ethylene cations C_(2)H_(3)Cl^(+),CCl_(2)CH_(2)^(+),trans-CHCl=CHCl^(+),cis-CHCl=CHCl^(+),C_(2)HCl_(3)^(+),and C_(2)Cl_(4)^(+) are studied by using the B3 LYP method in conjunction with 6-311 G( d,p),6-311+ + G( d,p),and cc-pVTZ basis sets. The geometries of the ground states of these cations are optimized. The vertical ionization potential( VIP) and adiabatic ionization potential( AIP) of the corresponding parent molecules are calculated. The results indicate that all the six chlorinated ethylene cations have only planar structures,in comparison with the non-planar structure of the ethylene cation. The C-Cl bond lengths of the cations are shorter while the C=C bond lengths of the cations are longer than those of their parent molecules,respectively. The calculated VIP and AIP values are in good agreement with experiments.

关 键 词：氯代乙烯阳离子 电子态 电离势 B3LYP 

分 类 号：O641[理学—物理化学]