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DFT Study on Homolytic Dissociation Enthalpies of C-I Bonds
Wen-rui Zheng*, Zhi-chong Chen, Wu-xia Xu
Department of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China
Abstract:
The C-I bond dissociation enthalpies (BDE) of various organic iodides were calculated using high-level theoretical methods including MP2 and CCSD(T) with extrapolated basis set as well as a number of density functional theory methods. After systematic evaluation of the theoretical results against available experimental C-I BDEs, it was found that the MPW-LYP1M method gave the lowest root mean square error. We, therefore, used this method to examine the substituent effects on different categories of C(sp3)-I and C(sp2)-I bonds. Fur-thermore, the remote substituent effects on the C-I BDEs of substituted iodobenzenes and substituted (iodomethyl)benzenes were also investigated at the same level. The C-I BDEs of typical heteroaromatic iodides including five-membered and six-membered heterocyclic iodides were also examined.
Key words:  C-I bond, Bond dissociation enthalpy, Density functional theory
FundProject:
C-I键均裂解离焓的密度泛函理论研究
郑文锐*, 陈之翀, 徐吴瑕
上海工程技术大学化学化工学院,上海201620
摘要:
在高级别理论(包含使用外推基组的MP2和CCSD(T))方法及大量密度泛函方法的理论基础上, 研究了不同种类有机碘化物的C-I键均裂解离能. 密度泛函方法的系统性评估计算结果表明,MPWLYP1M方法的计算精度最高. 运用该方法系统地考查了C(sp3)-I和C(sp2)-I键的取代基效应. 以及取代碘苯及取代苄基碘化物的远程取代基效应. 此外,在MPWLYP1M方法的基础上研究了典型五元及六元芳香杂环碘化物的C-I键解离焓值.
关键词:  C-I,键解离焓,密度泛函理论
DOI:10.1063/1674-0068/26/05/541-548
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