Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory

凌丽霞; 章日光; 王宝俊; 谢克昌

doi:10.1016/S1004-9541(08)60280-3

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Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory

Updated：2026-01-06

- Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory
- Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory
- 中国化学工程学报（英文版） 2009年17卷第5期页码：805-813
- Affiliations：
  
  Key Laboratory of Coal Science and Technology(Taiyuan University of Technology), Ministry of Education and Shanxi Province,Taiyuan,China,030024
- Author bio：
- Funds：
  
  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)
- DOI：10.1016/S1004-9541(08)60280-3
  中图分类号：
- 纸质出版：2009
- Accepted：
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凌丽霞, 章日光, 王宝俊, 等. Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory[J]. 中国化学工程学报（英文版）, 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.
凌丽霞, 章日光, 王宝俊, 等. Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory[J]. 中国化学工程学报（英文版）, 2009,17(5):805-813. DOI： 10.1016/S1004-9541(08)60280-3.

LING Lixia, ZHANG Riguang, WANG Baojun, XIE Kechang. Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory[J]. , 2009, 17(5): 805-813. DOI： 10.1016/S1004-9541(08)60280-3.

摘要

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(C

HC≡C-C≡N

C≡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.

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