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Theoretical Study of the C-Cl Bond Dissociation Enthalpy and Electronic Structure of Substituted Chlorobenzene Compounds
Rui-zhou Zhang,Xiao-hong Lia*,Xian-zhou Zhang
Author NameAffiliationE-mail
Rui-zhou Zhang College of Science, Henan University of Science and Technology, Luoyang 471003, China  
Xiao-hong Lia* College of Science, Henan University of Science and Technology, Luoyang 471003, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China lorna639@163.com 
Xian-zhou Zhang College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China  
Abstract:
Quantum chemical calculations were used to estimate the bond dissociation energies (BDEs) for 13 substituted chlorobenzene compounds. These compounds were studied by the hybrid density functional theory (B3LYP, B3PW91, B3P86) methods together with 6-31G**and 6-311G** basis sets. The results show that B3P86/6-311G** method is the best method to compute the reliable BDEs for substituted chlorobenzene compounds which contain the C-Cl bond. It is found that the C-Cl BDE depends strongly on the computational method and the basis sets used. Substituent effect on the C-Cl BDE of substituted chlorobenzene compounds is further discussed. It is noted that the effects of substitution on the C-Cl BDE of substituted chlorobenzene compounds are very insignificant. The energy gaps between the HOMO and LUMO of studied compounds are also investigated and from this data we estimate the relative thermal stability ordering of substituted chlorobenzene compounds.
Key words:  Density functional theory, Bond dissociation enthalpy, Substituent effect,Substituted chlorobenzene compound
FundProject:
Theoretical Study of the C-Cl Bond Dissociation Enthalpy and Electronic Structure of Substituted Chlorobenzene Compounds
张瑞州,李小红*,张现周
摘要:
利用密度泛函(DFT)三种交换/相关函数(B3LYP, B3PW91,B3P86)结合6-31G**和6-311G**基组,计算了13个取代氯苯化合物的键离解能. 结果表明B3P86/6-311G**方法是计算取代氯苯化合物键离解能的可信方法,研究发现C-Cl键的键离解能与所使用的基组和计算方法密切相关,取代基对C-Cl键的键离解能的影响不明显. 研究了目标化合物的前线轨道能级差,并对取代氯苯化合物的热稳定性做了评估.
关键词:  密度泛函理论,键离解能,取代基效应,取代氯苯化合物
DOI:10.1088/1674-0068/22/03/235-240
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