Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory

›› 2009, Vol. 17 ›› Issue (5): 805-813.

Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory

凌丽霞, 章日光, 王宝俊, 谢克昌

Key Laboratory of Coal Science and Technology(Taiyuan University of Technology), Ministry of Education and Shanxi Province, Taiyuan 030024, China

收稿日期:2008-10-23 修回日期:2009-07-07 出版日期:2009-10-28 发布日期:2009-10-28
通讯作者: WANG Baojun,E-mail:wangbaojun@tyut.edu.cn
基金资助:
Supported by the National Basic Research Program of China (2005CB221203);the National Natural Science Foundation of China (20576087,20776093);the Foundation of Shanxi Province (2006011022,2009021015)

Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory

LING Lixia, ZHANG Riguang, WANG Baojun, XIE Kechang

Key Laboratory of Coal Science and Technology(Taiyuan University of Technology), Ministry of Education and Shanxi Province, Taiyuan 030024, China

Received:2008-10-23 Revised:2009-07-07 Online:2009-10-28 Published:2009-10-28
Supported by:
Supported by the National Basic Research Program of China (2005CB221203);the National Natural Science Foundation of China (20576087,20776093);the Foundation of Shanxi Province (2006011022,2009021015)

摘要/Abstract

摘要： The pyrolysis mechanisms of quinoline and isoquinoline were investigated using the density functional theory of quantum chemistry,including eight reaction paths and a common tautomeric intermediate 1-indene imine.It is concluded that the conformational tautomerism of the intermediate decides the pyrolysis products(C₆H₆,HC≡C-C≡N,C₆H₅C≡N and HC≡CH)to be the same,and also decides the total disappearance rates of the reactants to be the same,for both original reactants quinoline and isoquinoline during the pyrolysis reaction.The results indicate that the intramolecular hydrogen migration is an important reaction step,which often appears in the paths of the pyrolysis mechanism.The activation energies of the rate determining steps are obtained.The calculated results are in good agreement with the experimental results.

关键词: quinoline, isoquinoline, coal, pyrolysis mechanism, density functional theory

Abstract: The pyrolysis mechanisms of quinoline and isoquinoline were investigated using the density functional theory of quantum chemistry,including eight reaction paths and a common tautomeric intermediate 1-indene imine.It is concluded that the conformational tautomerism of the intermediate decides the pyrolysis products(C₆H₆,HC≡C-C≡N,C₆H₅C≡N and HC≡CH)to be the same,and also decides the total disappearance rates of the reactants to be the same,for both original reactants quinoline and isoquinoline during the pyrolysis reaction.The results indicate that the intramolecular hydrogen migration is an important reaction step,which often appears in the paths of the pyrolysis mechanism.The activation energies of the rate determining steps are obtained.The calculated results are in good agreement with the experimental results.

Key words: quinoline, isoquinoline, coal, pyrolysis mechanism, density functional theory

凌丽霞, 章日光, 王宝俊, 谢克昌. Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory[J]. , 2009, 17(5): 805-813.

LING Lixia, ZHANG Riguang, WANG Baojun, XIE Kechang. Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory[J]. , 2009, 17(5): 805-813.

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Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory

Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory

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