| 卤代二硫烷互变异构体相对稳定性的理论研究 | |
| A DFT Study on the Structures and Stabilities of Halogen Substitutents of H2S2 | |
| 摘要: | |
| 关键词: 二硫烷 密度泛函理论 硫代亚砜 互变异构体 | |
| 基金项目: | |
| Abstract: In an attempt to assist the experimental findings, density functional theory (DFT) studies at the B3LYP/6-311+G(3df,2p) level on the structures, vibrational frequencies and relative stabilities of disulfides XSSY and their isomeric thiosulfoxide structures SSXY where X and Y are H, F, Cl, Br and I, have been reported in the present paper. The agreement with the available observed values experimentally is good. The calculated results suggest that the linear structures are more stable than their branched structures thermodynamically for all S2XY isomers. Thiosulfoxide difluoride SSF2, which is the only disulfide known to exist in two stable isomeric forms, is the most closest to its disulfide isomer energetically in all tautomers discussed in this paper. The activation energies for the unimolecular isomerization at room temperature were also predicted at the same level, and the calculated results indicated that the chain forms of XSSY are stable with respect to their corresponding branched forms kinetically. The intramolecular atom transfer rearrangement reaction are not likely processes because of the high potential barriers. | |
| Keywords: disulfane density functional theory thiosulfoxide isomerization | |
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| 陈文凯,章永凡,丁开宁,李 奕,余文峰,李俊篯.卤代二硫烷互变异构体相对稳定性的理论研究[J].无机化学学报,2004,20(7):824-828. | |
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