Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (3): 325-334. Previous Articles     Next Articles

Original Articles

气相中环丁烯负离子与N2O反应机理的理论研究

耿志远*,梁俊玺,王永成,韩彦霞,闫盆吉   

  1. (西北师范大学化学化工学院 甘肃省高分子材料重点实验室 兰州 730070)
  • 收稿日期:2007-04-26 修回日期:2007-09-05 出版日期:2008-02-14 发布日期:2008-02-14
  • 通讯作者: 耿志远

Theoretical Study Reaction of C4H5- with N2O in Gas Phase

GENG Zhi-Yuan*; LIANG Jun-Xi; WANG Yong-Cheng; HAN Yan-Xia ;YAN Peng-Ji   

  1. (Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070)
  • Received:2007-04-26 Revised:2007-09-05 Online:2008-02-14 Published:2008-02-14
  • Contact: GENG Zhi-Yuan

The mechanism for the ion-molecule reaction of cyclobutene anion with nitrous oxide have been characterized in detail, Based on 6-31++G(d,p) basis set,using the Second-order Møller-Plesset perturbation theory (MP2) and comparison DFT-B3LYP,We have presented a theoretical rationalization of the previous experimental results on the reaction of C4H5- with N2O. The external N-atom was attacked by C4H5-, It is very reasonable and considerably consistent with the previous experimental results.

Key words: cyclobutene anion, reaction mechanism, second-order Mø, ller-Plesset perturbation theory, density functional theory