Experimental and computational kinetic investigations for the reactions of Cl atoms with unsaturated ketones in the gas phase

2017 ◽  
Vol 41 (23) ◽  
pp. 14299-14314 ◽  
Author(s):  
S. Vijayakumar ◽  
Avinash Kumar ◽  
B. Rajakumar
Keyword(s):  
Gas Phase ◽  
Unsaturated Ketones ◽  
Photo Oxidation ◽  
Kinetic Investigations ◽  
Cl Atoms ◽  
Cl Atom

Cl atom initiated photo oxidation of unsaturated ketones.

Kinetic investigations of Cl atom initiated photo-oxidation reactions of cyclic unsaturated hydrocarbons in the gas phase: an experimental and theoretical study

2017 ◽  
Vol 41 (15) ◽  
pp. 7491-7505 ◽  
Author(s):  
S. Vijayakumar ◽  
C. B. Ramya ◽  
Avinash Kumar ◽  
B. Rajakumar
Keyword(s):  
Gas Phase ◽  
Oxidation Kinetics ◽  
Theoretical Study ◽  
Oxidation Reactions ◽  
Unsaturated Hydrocarbons ◽  
Photo Oxidation ◽  
Kinetic Investigations ◽  
Kinetics Of ◽  
Cl Atom

Cl atom initiated photo oxidation kinetics of cyclohexene and cycloheptene.

scholarly journals Experimental and computational kinetics investigations for the reactions of Cl atoms with series of unsaturated ketones in gas phase

2017 ◽  
Author(s):  
Siripina Vijayakumar ◽  
Avinash Kumar ◽  
Balla Rajakuma
Keyword(s):  
Gas Phase ◽  
State Theory ◽  
Rate Coefficients ◽  
Gas Phase Reactions ◽  
Temperature Dependent ◽  
Unsaturated Ketones ◽  
Temperature Range ◽  
Computational Calculations ◽  
Temperature Rate ◽  
Cl Atoms

Abstract. Temperature dependent rate coefficients for the gas phase reactions of Cl atoms with 4-hexen-3-one and 5-hexen-2-one were measured over the temperature range of 298–363 K relative to 1-pentene, 1,3-butadiene and isoprene. Gas Chromatography (GC) was used to measure the concentrations of the organics. The derived temperature dependent Arrhenius expressions are k4-hexen-3-one+Cl (298–363 K) = (2.82 ± 1.76)×10−12exp [(1556 ± 438)/T] cm3 molecule−1 s−1 and k5-hexen-2-one+Cl (298–363 K) = (4.6 ± 2.4)×10−11exp[(646 ± 171)/T] cm3 molecule−1 s−1. The corresponding room temperature rate coefficients are (5.54 ± 0.41)×10−10 cm3 molecule−1 s−1 and (4.00 ± 0.37)×10−10 cm3 molecule−1 s−1 for the reactions of Cl atoms with 4-hexen-3-one and 5-hexen-2-one respectively. To understand the mechanism of Cl atom reactions with unsaturated ketones, computational calculations were performed for the reactions of Cl atoms with 4-hexen-3-one, 5-hexen-2-one and 3-penten-2-one over the temperature range of 275–400 K using Canonical Variational Transition state theory (CVT) with Small Curvature Tunneling (SCT) in combination with CCSD(T)/6-31+G(d, p)//MP2/6-311++G(d, p) level of theory. Atmospheric implications, reaction mechanism and feasibility of the title reactions are discussed in this manuscript.

Kinetic investigations of chlorine atom initiated photo oxidation reactions of 2,3-dimethyl-1,3-butadiene in the gas phase: an experimental and theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (72) ◽  
pp. 67739-67750 ◽  
Author(s):  
S. Vijayakumar ◽  
B. Rajakumar
Keyword(s):  
Experimental Method ◽  
Gas Phase ◽  
Chlorine Atom ◽  
Theoretical Study ◽  
Relative Rate ◽  
Rate Coefficients ◽  
Oxidation Reactions ◽  
Photo Oxidation ◽  
P Rate ◽  
Kinetic Investigations

Rate coefficients for the reaction of chlorine atoms with 2,3-dimethyl-1,3-butadiene were measured over the temperature range of 269–393 K by using a relative rate experimental method with reference to isoprene and 1-pentene.

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