Temperature-Dependent Kinetics of the Gas-Phase Reactions of OH with Cl2, CH4, and C3H8

2004 ◽  
Vol 108 (47) ◽  
pp. 10464-10472 ◽  
Author(s):  
Mikhail G. Bryukov ◽  
Vadim D. Knyazev ◽  
Slawomir M. Lomnicki ◽  
Cheri A. McFerrin ◽  
Barry Dellinger
Keyword(s):  
Gas Phase ◽  
Gas Phase Reactions ◽  
Temperature Dependent ◽  
Kinetics Of

scholarly journals Kinetics of the gas-phase reactions of OH radicals with alkanes and cycloalkanes

2003 ◽  
Vol 3 (6) ◽  
pp. 2233-2307 ◽  
Author(s):  
R. Atkinson
Keyword(s):  
Gas Phase ◽  
Rate Constants ◽  
Relative Rate ◽  
Oh Radicals ◽  
Gas Phase Reactions ◽  
Temperature Dependent ◽  
Temperature Range ◽  
Dependent Rate ◽  
Temperature Ranges ◽  
Kinetics Of

Abstract. The available database concerning rate constants for gas-phase reactions of the hydroxyl (OH) radical with alkanes through early 2003 is presented over the entire temperature range for which measurements have been made (~180-2000 K). Measurements made using relative rate methods are re-evaluated using recent rate data for the reference compound (generally recommendations from this review). In general, whenever more than one study has been carried out over an overlapping temperature range, recommended rate constants or temperature-dependent rate expressions are presented. The recommended 298 K rate constants, temperature-dependent parameters, and temperature ranges over which these recommendations are applicable are listed in Table 1.

scholarly journals Kinetics of the gas-phase reactions of OH radicals with alkanes and cycloalkanes

2003 ◽  
Vol 3 (4) ◽  
pp. 4183-4358 ◽  
Author(s):  
R. Atkinson
Keyword(s):  
Gas Phase ◽  
Rate Constants ◽  
Relative Rate ◽  
Oh Radicals ◽  
Reference Compound ◽  
Gas Phase Reactions ◽  
Temperature Dependent ◽  
Temperature Range ◽  
Dependent Rate ◽  
Kinetics Of

Abstract. The available database concerning rate constants for gas-phase reactions of the hydroxyl (OH) radical with alkanes through early 2003 is presented ove the entire temperature range for which measurements have been made (~180–2000 K). Measurements made using relative rate methods are re-evaluated using recent rate data for the reference compound (generally recommendations from this review). In general, whenever more than one study has been carried out over an overlapping temperature range, recommended rate constants or temperature-dependent rate expressions are presented.

Atmospheric chemistry of trans-CF3CHCHCl: Kinetics of the gas-phase reactions with Cl atoms, OH radicals, and O3

2008 ◽  
Vol 199 (1) ◽  
pp. 92-97 ◽  
Author(s):  
M.P. Sulbaek Andersen ◽  
E.J.K. Nilsson ◽  
O.J. Nielsen ◽  
M.S. Johnson ◽  
M.D. Hurley ◽  
...  
Keyword(s):  
Gas Phase ◽  
Atmospheric Chemistry ◽  
Oh Radicals ◽  
Gas Phase Reactions ◽  
Kinetics Of ◽  
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.

Kinetics of the Gas-Phase Reactions of OH and NO3Radicals with Dimethylphenols

2004 ◽  
Vol 108 (50) ◽  
pp. 11019-11025 ◽  
Author(s):  
Lars P. Thüner ◽  
Perla Bardini ◽  
Gerard J. Rea ◽  
John C. Wenger
Keyword(s):  
Gas Phase ◽  
Gas Phase Reactions ◽  
Kinetics Of

scholarly journals Barriometry – an enhanced database of accurate barrier heights for gas-phase reactions

2018 ◽  
Vol 20 (16) ◽  
pp. 10732-10740 ◽  
Author(s):  
Bun Chan ◽  
John M. Simmie
Keyword(s):  
Gas Phase ◽  
Accurate Determination ◽  
Gas Phase Reactions ◽  
Barrier Heights ◽  
High Level ◽  
Kinetics Of

The kinetics of many reactions are critically dependent upon the barrier heights for which accurate determination can be difficult. More than 100 accurate barriers are obtained with the high-level W3X-L composite procedure.

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