000			02027nam a22002897a 4500
003			ZW-GwMSU
005			20250320081903.0
008			250320b |||||||| |||| 00| 0 eng d
022			_a09743626
040			_aMSU _bEnglish _cMSU _erda
050	0	0	_aQD31 JOU
100	1		_aSharath, N. _eauthor
245	1	0	_aPyrolysis of 3-carene : _bexperiment, theory and modeling / _ccreated by N. Sharath, H. K. Chakravarty, K. P. J. Reddy, P K Barhai and E. Arunan
264	1		_aBangalore : _bSprinter, _c2015
336			_2rdacontent _atext _btxt
337			_2rdamedia _aunmediated _bn
338			_2rdacarrier _avolume _bnc
440			_aJournal of chemical sciences _vVolume 127, number 12,
520	3		_aThermal 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 $ \mathrm {k/s}^{-1}=10^{(9.95\,\pm \,0.54)}\; \exp (-40.88 \pm 2.71 \, \mathrm {kcal mol}^{\mathrm {-1}}/\text {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.
650			_aShock tube _vMonoterpene _xThermal decomposition
700	1		_aChakravarty, H. K. _eco author
700	1		_aReddy, K. P. J. _eco author
700	1		_aBarhai, P. K. _eco author
700	1		_aArunan, E. _eco author
856			_uhttps://doi.org/10.1007/s12039-015-0987-7
942			_2lcc _cJA
999			_c169401 _d169401