Rate Coefficients for the Gas Phase Reactions of CF3CH2F (HFC-134a) with Chlorine and Fluorine Atoms:  Experimental and ab Initio Theoretical Studies

1997 ◽  
Vol 101 (45) ◽  
pp. 8503-8507 ◽  
Author(s):  
Florent Louis ◽  
Abdelmonaem Talhaoui ◽  
Jean-Pierre Sawerysyn ◽  
Marie-Thérèse Rayez ◽  
Jean-Claude Rayez
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Rate Coefficients ◽  
Theoretical Studies ◽  
Gas Phase Reactions ◽  
Hfc 134A

scholarly journals Theoretical Studies of Dense Cloud Chemistry

1987 ◽  
Vol 120 ◽  
pp. 235-244 ◽  
Author(s):  
Eric Herbst
Keyword(s):  
Gas Phase ◽  
Low Temperatures ◽  
Rate Coefficients ◽  
Theoretical Studies ◽  
Cloud Chemistry ◽  
Physical Processes ◽  
Gas Phase Reactions ◽  
Interstellar Clouds ◽  
Molecular Abundances ◽  
Quantitative Calculations

Based on analyses by a variety of investigators, it has become understood that gas phase reactions can account for much of the chemistry observed in dense interstellar clouds. However, quantitative calculations of molecular abundances utilizing gas phase reactions are beset with difficulties. These difficulties include uncertainties in needed rate coefficients at the low temperatures of interstellar clouds, uncertainties in the dynamics of physical processes such as cloud collapse and clumping, and uncertainties in our understanding of gasgrain interactions. New work in some of these areas and its impact on modelling is emphasized.

Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of CF3CHFCF2OCF3 with OH radicals and Cl atoms and fate of alkoxy radical at 298K

2014 ◽  
Vol 166 ◽  
pp. 110-116 ◽  
Author(s):  
Nand Kishor Gour ◽  
Ramesh Chandra Deka ◽  
Hari Ji Singh ◽  
Bhupesh Kumar Mishra
Keyword(s):  
Gas Phase ◽  
Oh Radicals ◽  
Theoretical Studies ◽  
Alkoxy Radical ◽  
Gas Phase Reactions ◽  
Cl Atoms

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.

Rate coefficients and products for gas-phase reactions of chlorine atoms with cyclic unsaturated hydrocarbons at 298 K

2009 ◽  
Vol 42 (2) ◽  
pp. 98-105 ◽  
Author(s):  
A. Sharma ◽  
K. K. Pushpa ◽  
S. Dhanya ◽  
P. D. Naik ◽  
P. N. Bajaj
Keyword(s):  
Gas Phase ◽  
Rate Coefficients ◽  
Gas Phase Reactions ◽  
Unsaturated Hydrocarbons ◽  
Chlorine Atoms

Experimental and Theoretical Studies of the Gas-Phase Reactions of "Bare" Iron(I) with Tetralin

1995 ◽  
Vol 14 (9) ◽  
pp. 4409-4414 ◽  
Author(s):  
Katrin Seemeyer ◽  
Roland H. Hertwig ◽  
Jan Hrusak ◽  
Wolfram Koch ◽  
Helmut Schwarz
Keyword(s):  
Gas Phase ◽  
Theoretical Studies ◽  
Gas Phase Reactions ◽  
Experimental And Theoretical Studies
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