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

JIA Jian-bo; LI Feng-hai; ZENG Fan-gui; Guo Hong-yu

Volume 40 Issue 10

Oct. 2012

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Article Navigation > Journal of Fuel Chemistry and Technology > 2012 > 40(10): 1188-1193

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.

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.

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

1.
Henan Polytechnic University School, Jiaozuo 454000, China;
2.
Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Department of Earth Science & Engineering, Taiyuan 030024, China

Received Date: 2012-03-28
Rev Recd Date: 2012-05-20
Publish Date: 2012-10-31

Abstract

Abstract

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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References(17)

References

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