Theoretical study on the kinetics and branching ratios of the gas phase reactions of 4,4,4-trifluorobutanal (TFB) with OH radical in the temperature range of 250–400K and atmospheric pressure

2013 ◽  
Vol 154 ◽  
pp. 60-66 ◽  
Author(s):  
Arup Kumar Chakrabartty ◽  
Bhupesh Kumar Mishra ◽  
Debajyoti Bhattacharjee ◽  
Ramesh Chandra Deka
Keyword(s):  
Gas Phase ◽  
Atmospheric Pressure ◽  
Theoretical Study ◽  
Branching Ratios ◽  
Oh Radical ◽  
Gas Phase Reactions ◽  
Temperature Range

Theoretical study on the kinetics and branching ratios of the gas phase reactions of 1, 1-Dichlorodimethylether (DCDME) with Cl atom

2013 ◽  
Vol 24 (5) ◽  
pp. 1621-1626 ◽  
Author(s):  
Bhupesh Kumar Mishra ◽  
Arup Kumar Chakrabartty ◽  
Debajyoti Bhattacharjee ◽  
Ramesh Chandra Deka
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Branching Ratios ◽  
Gas Phase Reactions ◽  
Cl Atom

Theoretical Study of the Gas-Phase Reactions of Iodine Atoms (2P3/2) with H2, H2O, HI, and OH

2010 ◽  
Vol 114 (34) ◽  
pp. 9270-9288 ◽  
Author(s):  
Sébastien Canneaux ◽  
Bertrand Xerri ◽  
Florent Louis ◽  
Laurent Cantrel
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Gas Phase Reactions

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.

Gas-Phase Reactions of Nitronium Ions with Acetylene and Ethylene: An Experimental and Theoretical Study

2000 ◽  
Vol 6 (3) ◽  
pp. 537-544 ◽  
Author(s):  
Fernando Bernardi ◽  
Fulvio Cacace ◽  
Giulia de Petris ◽  
Federico Pepi ◽  
Ivan Rossi ◽  
...  
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Gas Phase Reactions

Mechanism and kinetic study on the gas-phase reactions of OH radical with carbamate insecticide isoprocarb

2012 ◽  
Vol 60 ◽  
pp. 460-466 ◽  
Author(s):  
Chenxi Zhang ◽  
Wenbo Yang ◽  
Jing Bai ◽  
Yuyang Zhao ◽  
Chen Gong ◽  
...  
Keyword(s):  
Kinetic Study ◽  
Gas Phase ◽  
Oh Radical ◽  
Gas Phase Reactions ◽  
Carbamate Insecticide

The gas phase reactions of hydroxyl radicals with a series of aliphatic ethers over the temperature range 240-440 K

1988 ◽  
Vol 20 (1) ◽  
pp. 41-49 ◽  
Author(s):  
Timothy J. Wallington ◽  
Renzhang Liu ◽  
Philippe Dagaut ◽  
Michael J. Kurylo
Keyword(s):  
Gas Phase ◽  
Hydroxyl Radicals ◽  
Gas Phase Reactions ◽  
Temperature Range ◽  
Aliphatic Ethers
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