| QUANTUM CHEMICAL STUDIES ON A NEW ORGANOSULFUR REACTION MECHANISM |
| |
| 作者姓名： | Zhu Jin Chen Ya-ling |
| |
| 作者单位： | Zhu Jin; Chen Ya-ling(Institute of Chemistry，Academia Sinica，Beijing 100080)Zeng Guang-fu(Changchun Institute of Applied Chemistry，Academia Sinica，Changchun 130022)Yan Da-yu(Graduate School of University of Science and Technology of China，Beijing 100 |
| |
| 摘 要： | ＱＵＡＮＴＵＭＣＨＥＭＩＣＡＬＳＴＵＤＩＥＳＯＮＡＮＥＷＯＲＧＡＮＯＳＵＬＦＵＲＲＥＡＣＴＩＯＮＭＥＣＨＡＮＩＳＭＺｈｕＪｉｎ；ＣｈｅｎＹａ－ｌｉｎｇ（ＩｎｓｔｉｔｕｔｅｏｆＣｈｅｍｉｓｔｒｙ，ＡｃａｄｅｍｉａＳｉｎｉｃａ，Ｂｅｉｊｉｎｇ１０００８０...
|
QUANTUM CHEMICAL STUDIES ON A NEW ORGANOSULFUR REACTION MECHANISM |
| |
| Zhu Jin, Chen Ya-ling.QUANTUM CHEMICAL STUDIES ON A NEW ORGANOSULFUR REACTION MECHANISM[J].Journal of the Graduate School of the Chinese Academy of Sciences,1994(2). |
| |
| Authors: | Zhu Jin Chen Ya-ling |
| |
| Abstract: | The cyclization process of a new organosulfur reaction was studied by the MNDO (UHF) . The first reaction path was assumed to be through the organosulfur radical intermediate, the second one was assumed to be through the ionic intermediates (cation and anion). The de-hydroxyl process was assumed to occur with the synergistic cyclization. The results obtained indicate that the potential energy barrier of the first reaction path was about 102 kcal/mol, while although the formation of the ionic intermediate is comparatively difficult, the potential energy barrier of the second path is comparable to the first one. Also investigated for comparison was the sequencial reaction path via radical intermediate, nemely, first the cyclization, then the dehydroxyl process. The cyclization reaction was found to be a thermodynamically favored process.While the ensuing de-hydroxyl process was found to have a potential energy barrier of about 62 kcal/mol. |
| |
| Keywords: | organosulfur reaction cyclization de-hydroxyl process |
| 本文献已被 CNKI 等数据库收录！ |
