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Pyrolysis of 3-carene: Experiment, Theory and Modeling

Sharath, N and Chakravarty, HK and Reddy, KPJ and Barhai, PK and Arunan, E (2015) Pyrolysis of 3-carene: Experiment, Theory and Modeling. In: JOURNAL OF CHEMICAL SCIENCES, 127 (12). pp. 2119-2135.

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Official URL: http://dx.doi.org/10.1007/s12039-015-0987-7

Abstract

Thermal decomposition studies of 3-carene, a bio-fuel, have been carried out behind the reflected shock wave in a single pulse shock tube for temperature ranging from 920 K to 1220 K. The observed products in thermal decomposition of 3-carene are acetylene, allene, butadiene, isoprene, cyclopentadiene, hexatriene, benzene, toluene and p-xylene. The overall rate constant for 3-carene decomposition was found to be k/s(-1) = 10((9.95 +/- 0.54)) exp(-40.88 +/- 2.71 kcal mol(-1) /RT). Ab-initio theoretical calculations were carried out to find the minimum energy pathway that could explain the formation of the observed products in the thermal decomposition experiments. These calculations were carried out at B3LYP/6-311 + G(d,p) and G3 level of theories. A kinetic mechanism explaining the observed products in the thermal decomposition experiments has been derived. It is concluded that the linear hydrocarbons are the primary products in the pyrolysis of 3-carene.

Item Type: Journal Article
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Additional Information: Copy right for this article belongs to the INDIAN ACAD SCIENCES, C V RAMAN AVENUE, SADASHIVANAGAR, P B #8005, BANGALORE 560 080, INDIA
Keywords: Shock Tube; Monoterpene; Thermal Decomposition; Isoprene
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Division of Mechanical Sciences > Aerospace Engineering (Formerly, Aeronautical Engineering)
Date Deposited: 10 Feb 2016 06:07
Last Modified: 10 Feb 2016 06:07
URI: http://eprints.iisc.ernet.in/id/eprint/53210

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