Theoretical Study Reaction of C4H5- with N2O in Gas Phase

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

(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)

投稿日期:2007-04-26 修回日期:2007-09-05 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

(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 Published:2008-02-14
Contact: GENG Zhi-Yuan

Abstract

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

Cite this article

GENG Zhi-Yuan*; LIANG Jun-Xi; WANG Yong-Cheng; HAN Yan-Xia ;YAN Peng-Ji. Theoretical Study Reaction of C4H5- with N2O in Gas Phase[J]. Acta Chimica Sinica, 2008, 66(3): 325-334.

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气相中环丁烯负离子与N2O反应机理的理论研究

Theoretical Study Reaction of C4H5- with N2O in Gas Phase

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