AM1 kinetics research of the pyrolysis mechanism of toluene (II)

	AM1 kinetics research of the pyrolysis mechanism of toluene (II)
	Wang, H ; Yang, HF ; Ran, XQ ; Shi, QZ ; Wen, ZY
刊名	CHINESE JOURNAL OF INORGANIC CHEMISTRY
	2001-07-15
卷号	17 页码:545-550
关键词	carbon material toluene pyrolysis mechanism dynamics parameters AMI computation
ISSN号	1001-4861
英文摘要	According to the previous article about thermodynamics research, dynamics research were done by calculating with semi-empirical method AM1 of Gaussian 98 program package for the pyrolysis mechanism of the carbon source toluene used for carbon/carbon composite material. The transitional states were found by QST2 method and were proved by IRC calculation. The activation energy of the five reaction paths were obtained, and the rate constant from 298K to 1073K were also got based on transition state theory. The dynamic calculation results show: when the pyrolysis temperature of toluene is lower than 963K, the main reaction path is C-H bonds of the methyl on the benzene ring breaking. This main reaction is completed via the process: reactant(R) --> transition state(TS1') --> intermediate(IM) --> transition state(TS1") --> product (P), the rate-control step of the process is reaction(R) --> transition state (TS1'). The activation energy of the step is Delta Eo(circle minus not equal) = E-(TS1 ') - E-(R) 277.20kJ(.)mol(-1) and its rate constant is k =3.0 x 10(-5)s(-1) at 843K. When temperature is higher than 963K or 1073K, the main reaction path is the reaction that produces benzene radical and methyl radical, its activation energy is Delta Eo(circle minus not equal) = 345.27kJ(.)mol(-1) and rate constant is k = 2.3 x 10(-1)s(-1) at 1073K. This mechanism is in accord with the experiment.
WOS研究方向	Chemistry
语种	英语
出版者	CHINESE CHEMICAL SOCIETY
WOS记录号	WOS:000169723100015
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/37205]
专题	中国科学院近代物理研究所
通讯作者	Wang, H
作者单位	1.NW Univ Xian, Key Lab Phys Inorgan Chem Shan Xi Provinces, Dept Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Key Lab Phys Inorgan Chem Shan Xi Provinces, Inst Modern Phys, Xian 710069, Peoples R China
推荐引用方式 GB/T 7714	Wang, H,Yang, HF,Ran, XQ,et al. AM1 kinetics research of the pyrolysis mechanism of toluene (II)[J]. CHINESE JOURNAL OF INORGANIC CHEMISTRY,2001,17:545-550.
APA	Wang, H,Yang, HF,Ran, XQ,Shi, QZ,&Wen, ZY.(2001).AM1 kinetics research of the pyrolysis mechanism of toluene (II).CHINESE JOURNAL OF INORGANIC CHEMISTRY,17,545-550.
MLA	Wang, H,et al."AM1 kinetics research of the pyrolysis mechanism of toluene (II)".CHINESE JOURNAL OF INORGANIC CHEMISTRY 17(2001):545-550.