期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 807, 期 1-3, 页码 87-92出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2006.12.014
关键词
sulfur-sulfur bond dissociation enthalpy; disulfide compound; high level ab initio
The sulfur-sulfur bond dissociation enthalpies in 12 disulfide compounds were calculated using high-level A initio methods including G3, G3B3, CBS-Q, CBS-4M, CCSD(T), and ROMP2. The theoretical bond dissociation enthalpies calculated by different methods generally agreed well with each other. However, when compared to the available experimental data, only seven experimental values were consistent with the theoretical predictions, whereas the theoretical values for three molecules, i.e. FS-SF, CIS-SCl, HSS-SSH, differed dramatically from the experimental ones. The origin for the inconsistency between the theory and experiment was discussed. Furthermore, the electronic effect of the substituents on sulfur-sulfur bond dissociation enthalpies was investigated. (c) 2006 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据