| OBrO+NO反应机理的量子化学研究 |
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| 引用本文： | 赵岷,潘秀梅,刘朋军,孙昊,苏忠民,王荣顺. OBrO+NO反应机理的量子化学研究[J]. 高等学校化学学报, 2003, 24(9): 1648-1651 |
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| 作者姓名： | 赵岷 潘秀梅 刘朋军 孙昊 苏忠民 王荣顺 |
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| 作者单位： | 1. 东北师范大学化学学院, 功能材料化学研究所, 长春 130024;2. 渤海大学化学与食品科学学院, 锦州 121000 |
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| 基金项目： | 教育部“跨世纪优秀人才培养计划”基金(批准号:教技函[2001]3)，东北师范大学青年教师基金(批准号:111382) |
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| 摘 要： | 用密度泛函B3LYP/6-311+G**和高级电子相关偶合簇CCSD(T)/6-311+G**方法研究了OBrO与NO反应的微观机理.优化得到反应路径上的反应物、过渡态、中间体和产物的几何构型,通过频率振动分析对过渡态和中间体进行了确认.结果表明;该反应是多通道多步骤的放热反应,分别可以在单重态和三重态势能面上进行,OBrO与NO通过加成及加成-消除机理分别形成产物BrONO2和BrO+NO2,从能量上看,形成离解产物的通道更容易进行.
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| 关 键 词： | OBrO 微观反应机理 密度泛函方法 |
| 文章编号： | 0251-0790(2003)09-1648-04 |
| 收稿时间： | 2002-12-30 |
Quantum Chemical Investigation on the Reaction Mechanism of OBrO with NO |
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| ZHAO Min,PAN Xiu-Mei,LIU Peng-Jun,SUN Hao,SU Zhong-Min,WANG Rong-Shun. Quantum Chemical Investigation on the Reaction Mechanism of OBrO with NO[J]. Chemical Research In Chinese Universities, 2003, 24(9): 1648-1651 |
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| Authors: | ZHAO Min PAN Xiu-Mei LIU Peng-Jun SUN Hao SU Zhong-Min WANG Rong-Shun |
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| Affiliation: | 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;2. School of Science of Chemistry and Food, Bohai University, Jinzhou 121000, China |
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| Abstract: | The reaction mechanism between OBrO and NO was studied by using the B3LYP/6-311+G* * and the high-level electron-correlation CCSD(T)/6-311+G* * single-point levels. The geometries of reac-tants, transition states, intermediates and products were optimized and verified by frequency analysis. The results show that the reaction is multi-channel and multi-step exothermic. It may proceed on singlet and triplet potential energy surface(PES). OBrO and NO may react via addition or addition-elimination mechanism to form the products BrONO2 and BrO+NO2. In view of energy, the channel of forming the products BrO+NO2 is more favorable. |
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| Keywords: | OBrO Micro-reaction mechanism DFT method |
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