| On the Reaction Mechanism of Br2 with OCS |
| |
| 作者姓名： | HaiTaoYU HuaZHONG MingXiaLI HongGangFU JiaZhongSUN |
| |
| 作者单位： | [1]SchoolofChemistryandMaterialsScience,HeilongjiangUniversity,Harbin150080 [2]SchoolofChemistryandMaterialsScience,HeilongjiangUniversity,Harbin150080／／StateKeyLaboratoryofTheoreticalandComputationalChermstry,InstituteofTheoreticalChemistry,JilinUniversity,Changchun130023 |
| |
| 摘 要： | The reaction mechanism of photochemical reaction between Br2 (^1∑) and OCS (^1∑) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS molecule is more favorable in energy than the direct addition of Br2 to the CO bond. Furthermore, the intermediate isomer syn-BrC(O)SBr is more stablethe rmodynamically and kinetically than anti-BrC(O)SBr. The original resultant anti-BrC(O)SBr formed in the most favorable reaction channel can easily isomerize into the final product syn-BrC(O)SBr with only 31.72 kJ/mol reaction barrier height. The suggested mechanism is in good agreement with previous experimental study.
|
| 关 键 词： | 溴气 反应装置 OCS 光化学反应 CCSD法 分子结构 化学键 光谱分析 |
On the Reaction Mechanism of Br2 with OCS |
| |
| HaiTaoYU HuaZHONG MingXiaLI HongGangFU JiaZhongSUN.On the Reaction Mechanism of Br2 with OCS[J].Chinese Chemical Letters,2005,16(4):565-568. |
| |
| Authors: | Hai Tao YU Hua ZHONG Ming Xia LI Hong Gang FU ? Jia Zhong SUN School of Chemistry and Materials Science Heilongjiang University Harbin State Key Laboratory of Theoretical and Computational Chemistry |
| |
| Institution: | Hai Tao YU1,Hua ZHONG1,Ming Xia LI1,2,Hong Gang FU1,2?,Jia Zhong SUN1,2 1School of Chemistry and Materials Science,Heilongjiang University,Harbin 150080 2State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130023 |
| |
| Abstract: | |
| |
| Keywords: | Reaction mechanism reaction of Br2 with OCS CCSD(T) method |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
