高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (9): 1648.

• 论文 • 上一篇    下一篇

OBrO+NO反应机理的量子化学研究

赵岷1,2, 潘秀梅1, 刘朋军1, 孙昊1, 苏忠民1, 王荣顺1   

  1. 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
  • 收稿日期:2002-12-30 出版日期:2003-09-24 发布日期:2003-09-24
  • 通讯作者: 王荣顺(1934年出生),男.教授.博士生导师,从事量子化学和功能材料化学研究.E-mail:wangrs@nenu.edu.cn E-mail:wangrs@nenu.edu.cn
  • 基金资助:

    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)

Quantum Chemical Investigation on the Reaction Mechanism of OBrO with NO

ZHAO Min1,2, PAN Xiu-Mei1, LIU Peng-Jun1, SUN Hao1, SU Zhong-Min1, WANG Rong-Shun1   

  1. 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
  • Received:2002-12-30 Online:2003-09-24 Published:2003-09-24

PDF (PC)

被引次数

14

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.

关键词: OBrO, 微观反应机理, 密度泛函方法

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 BrONO2and BrO+NO2.In view of energy, the channel of forming the products BrO+NO2is more favorable.

Key words: OBrO, Micro-reaction mechanism, DFT method

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