Pyrolysis of 3-carene: Experiment, Theory and Modeling

Journal of Chemical Sciences

N Sharath³  E Arunan2¹  K P J Reddy³  P K Barhai²  H K Chakravarty2¹ 

[1] Department of Inorganic and Physical chemistry, Indian Institute of Science, Bangalore, India$$;Department of Applied Physics, Birla Institute of Technology, Mesra, Ranchi, India$$;Department of Aerospace Engineering Indian Institute of Science, Bangalore, India$$

关键词: Shock Tube;    Monoterpene;    Thermal Decomposition;    Isoprene.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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 $$ext{k/s}^{−1} = 10^{(9.95±0.54)} ext{exp}(−40.88 ± 2.71 ext{kcal mol}^{−1}/ext{RT}).$$ 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.

【 授权许可】

Unknown