Citation: Jin Lingxia, Lv Mengdan, Min Suotian, Zhang Qiang, Zhao Caibin, Lu Jiufu, Wang Ling, Wei Yawen. Theoretical Study on the Structures and Isomerization of HO(S)CC(S)OH[J]. Chemistry, ;2016, 79(12): 1184-1188. shu

Theoretical Study on the Structures and Isomerization of HO(S)CC(S)OH

Jin Lingxia ^1,, ,
Lv Mengdan ¹ ,
Min Suotian ¹ ,
Zhang Qiang ^1,, ,
Zhao Caibin ¹ ,
Lu Jiufu ¹ ,
Wang Ling ¹ ,
Wei Yawen ²

1.
1. Shaanxi Province Key Laboratory of Catalytic Fundamentals & Applications, School of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong 723001;
2.
2. Institute of Publication Science, Chang'an University, Xi'an 710064

Corresponding author: Jin Lingxia, Zhang Qiang,
Received Date: 6 April 2016
Available Online: 28 June 2016
Fund Project:

The stability and isomerization mechanisms of HO(S)CC(S)OH have been investigated by the CBS-QB3 composite approach. Eleven isomers and twelve transition states were obtained and the possible reaction pathways were probed. The results indicated that the order of stability is M11 > M7 > M10 > M1 > M9 > M6 > M2 > M3=M4>M5. The activation free energy associated with the C-C bond rotation paths are all small, and they are easily converted into the O-H bond rotation isomers. In addition, the isomerization of M6 to M11 is most favorable both thermodynamically and kinetically in all isomerizations, which should be the dominant process.
- HO(S)CC(S)OH,
- H transfer,
- Isomerization reaction
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