| A computational study on the gas phase reaction of Os^＋ with N2O |
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| 作者姓名： | Tao Hong Li Chuan Ming Wang Shi Wen Yu Xiang Yi Liu Hui Fu Xiao Guang Xie |
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| 作者单位： | a Faculty of Chemistry, Southwest Forestry University, Kunming 650224, China;b Department of Biology, Honghe University, Menzi 661100, PR China;c Department of Chemistry, Qujing Normal University, Qujing 650011, China;d Department of Chemistry, Yunnan University, Kunming 650091, China |
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| 基金项目： | the Key Laboratory of Forest Resources Conservation and Use in the Southwest Mountains of China，the National Natural Science Foundation of China，the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province |
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| 摘 要： | The reaction of Os~+(~6D,~4F) with N_2O has been investigated at B3LYP/TZVP and CCSD(T)/6-311+G~* levels of theory.The mechanisms corresponding to O-atom and N-atom transfer reactions have been revealed.It was found that on the sextet reaction surface both the O-atom and N-atom transfer reactions undergo through direct-abstraction mechanism,leading to the formation of OsO~+ and OsN~+,whereas on quartet surface the two reactions undergo through O-N bond or N-N bond insertion mechanism.The calculated energ...
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| 关 键 词： | 气相反应 计算表 N2O CCSD（T） 转移反应 中国化学会 BV公司 原子 |
| 收稿时间： | 21 November 2008 |
A computational study on the gas phase reaction of Os~+ with N_2O |
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| Tao Hong Li,Chuan Ming Wang,Shi Wen Yu,Xiang Yi Liu,Hui Fu,Xiao Guang Xie.A computational study on the gas phase reaction of Os~+ with N_2O[J].Chinese Chemical Letters,2009,20(8):1010-1014. |
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| Authors: | Tao Hong Lia Chuan Ming Wangb Shi Wen Yuc Xiang Yi Liua Hui Fua Xiao Guang Xie a Faculty of Chemistry Southwest Forestry University Kunming China b |
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| Institution: | a Faculty of Chemistry, Southwest Forestry University, Kunming 650224, China;b Department of Biology, Honghe University, Menzi 661100, PR China;c Department of Chemistry, Qujing Normal University, Qujing 650011, China;d Department of Chemistry, Yunnan University, Kunming 650091, China |
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| Abstract: | The reaction of Os~+(~6D,~4F) with N_2O has been investigated at B3LYP/TZVP and CCSD(T)/6-311+G~* levels of theory.The mechanisms corresponding to O-atom and N-atom transfer reactions have been revealed.It was found that on the sextet reaction surface both the O-atom and N-atom transfer reactions undergo through direct-abstraction mechanism,leading to the formation of OsO~+ and OsN~+,whereas on quartet surface the two reactions undergo through O-N bond or N-N bond insertion mechanism.The calculated energeti... |
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| Keywords: | O-Atom transfer N-Atom transfer Abstraction Insertion |
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