Citation: JIA Jian-bo, LI Feng-hai, ZENG Fan-gui, Guo Hong-yu. A DFT study on the mechanism of methyl indan formation in tetralin pyrolysis[J]. Journal of Fuel Chemistry and Technology, ;2012, 40(10): 1188-1193. shu

A DFT study on the mechanism of methyl indan formation in tetralin pyrolysis

1.
1. Henan Polytechnic University School, Jiaozuo 454000, China;

Corresponding author: ZENG Fan-gui,
Received Date: 28 March 2012
Available Online: 20 May 2012
Fund Project: 国家自然科学基金(41072116, 40772097, 40572094, 90410018) (41072116, 40772097, 40572094, 90410018) 国家自然科学青年基金(41102092,41002047) (41102092,41002047) 高等学校博士学科点专项科研基金(20091402110002) (20091402110002)

The mechanism of methyl indan formation during tetralin pyrolysis was investigated by using the density functional theory (DFT). The results showed that 1-methyl indan is the main conformation of methyl indan products from tetralin pyrolysis. As the main route of 1-methyl indan formation during tetralin pyrolysis, β tetralin radical was first formed through H abstraction by radical species from tetralin, which then endures a ring contraction reaction to form 1-methyl indan. High temperature can promote the formation of 1-methyl indan, but has little effect on the formation routes of 1-methyl indan.
- tetralin,
- methyl indan,
- pyrolysis mechanism,
- density function theory
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