Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (20): 2015-2020. Previous Articles     Next Articles

O原子与HNCO反应机理的量子化学及电子密度拓扑研究

王俊敏1, 曾艳丽1,2, 郑世钧1, 孟令鹏1   

  1. 1. 河北师范大学, 计算量子化学所, 石家庄, 050091;
    2. 中国科学院研究生院化学系, 北京, 100039
  • 收稿日期:2003-12-24 修回日期:2004-04-15 出版日期:2004-10-28 发布日期:2014-02-17
  • 通讯作者: 郑世钧,E-mail:sjzheng@mail.hebtu.edu.cn;Tel:0311-6263381 E-mail:sjzheng@mail.hebtu.edu.cn
  • 基金资助:
    河北省自然科学基金(No.B2004000147)资助项目.

Quantum Chemical and Topological Study on the Reaction Mechanism of O and HNCO Reaction

WANG Jun-Min1, ZENG Yan-Li1,2, ZHENG Shi-Jun1, MENG Ling-Peng1   

  1. 1. Insititue of Quantum Chemistry in College of Chemistry, Hebei Normal University, Shijiazhuang 050091;
    2. Department of Chemistry, Graduate School, Chinese Academy of Sciences, Beijing 100039
  • Received:2003-12-24 Revised:2004-04-15 Online:2004-10-28 Published:2014-02-17

The reaction mechanism of O with HNCO has been investigated by using MP2(full), B3LYP, QCISD/MP2 and CCSD(T)/MP2 methods at 6-311g(d,p) level. The geometries of various stationary points were optimized by MP2 and B3LYP methods. Intermediates and transition states were confirmed by vibration analysis. The reaction active energies of four channels were attained by four methods. It was found that the channel one is the main reaction channel and there are two molecular hydrogen-bond complexes in this channel. Topological analysis of electronic density supported that the two complexes are hydrogen-bonded ones.

Key words: reaction mechanism, reaction channel, topological analysis of electronic density, hydrogen2bond complex