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Ab initio Study of Hyperconjugative Effect on Electronic Wavefunctions of 2-chloroethanol
Ke-dong Wang*,Hai-xia Zhang,Yu-fang Liu
Author NameAffiliationE-mail
Ke-dong Wang* College of Physics and information Engineering, Henan Normal University, Xinxiang 453007, China wangkd@htu.cn 
Hai-xia Zhang College of Mathematics and Information Science, Henan Normal University, Xinxiang 453007, China  
Yu-fang Liu College of Physics and information Engineering, Henan Normal University, Xinxiang 453007, China  
Abstract:
The electronic structure of five conformers of 2-chloroethanol was studied by ab initio cal-culations at B3LYP and MP2 levels of theory with aug-cc-pVTZ basis set. The existing hydrogen bond and hyperconjugation effects on the stability of 2-chloroethanol conformers were discussed on the base of natural bond orbital analyses. The result exhibits that hyper-conjugation is the main factor to determine the stability of conformers. Such effects on the electron wavefunctions of the highest-occupied molecular orbital (HOMO) of different con-formers are demonstrated with electron momentum spectroscopy, exhibiting the obviously different symmetries of the HOMO wavefunctions in momentum space.
Key words:  Ab initio, Hydrogen bond, Natural bond orbital, Hyperconjugative effect, Momentum distribution
FundProject:
从头计算研究超共轭效应对2-氯乙醇电子波函数的影响
王克栋*,张海霞,刘玉芳
摘要:
运用从头算的B3LYP和MP2方法研究了2-氯乙醇分子五种构象的电子结构.在自然键轨道理论分析的基础上讨论了存在的分子内氢键和超共轭作用对构象稳定性的影响,结果说明后者是构象稳定性的主要因素.结合电子动量谱学研究了这种超共轭作用对最外价壳层轨道(HOMO)的电子波函数的影响,演示了动量空间HOMO波函数的不同.
关键词:  从头算,自然键轨道,超共轭效应,动量分布,氢键
DOI:10.1088/1674-0068/24/04/434-438
分类号: