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

Gas-Phase Reactions of Chlorine Atoms and ClO Radicals with Dimethyl Sulfide. Rate Coefficients and Temperature Dependences

2002 ◽  
Vol 106 (37) ◽  
pp. 8627-8633 ◽  
Author(s):  
Y. Díaz-de-Mera ◽  
A. Aranda ◽  
D. Rodríguez ◽  
R. López ◽  
B. Cabañas ◽  
...  
Keyword(s):  
Gas Phase ◽  
Dimethyl Sulfide ◽  
Rate Coefficients ◽  
Gas Phase Reactions ◽  
Chlorine Atoms ◽  
Temperature Dependences

Rate Coefficients for the Gas-Phase Reactions of Chlorine Atoms with Cyclic Ethers at 298 K

2013 ◽  
Vol 45 (5) ◽  
pp. 295-305 ◽  
Author(s):  
H. D. Alwe ◽  
M. Walawalkar ◽  
A. Sharma ◽  
K. K. Pushpa ◽  
S. Dhanya ◽  
...  
Keyword(s):  
Gas Phase ◽  
Rate Coefficients ◽  
Cyclic Ethers ◽  
Gas Phase Reactions ◽  
Chlorine 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 Chlorine Atoms with Naphthalene, Acenaphthene, and Acenaphthylene

2014 ◽  
Vol 118 (20) ◽  
pp. 3535-3540 ◽  
Author(s):  
Matthieu Riva ◽  
Robert M. Healy ◽  
Pierre-Marie Flaud ◽  
Emilie Perraudin ◽  
John C. Wenger ◽  
...  
Keyword(s):  
Gas Phase ◽  
Gas Phase Reactions ◽  
Chlorine Atoms ◽  
Kinetics Of

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

Global minimum profile error (GMPE) – a least-squares-based approach for extracting macroscopic rate coefficients for complex gas-phase chemical reactions

2018 ◽  
Vol 20 (2) ◽  
pp. 1231-1239 ◽  
Author(s):  
Minh v. Duong ◽  
Hieu T. Nguyen ◽  
Tam V.-T. Mai ◽  
Lam K. Huynh
Keyword(s):  
Master Equation ◽  
Least Squares ◽  
Gas Phase ◽  
Chemical Reactions ◽  
Global Minimum ◽  
Rate Coefficients ◽  
Gas Phase Reactions ◽  
Profile Error ◽  
Time Resolved ◽  
Phase Chemical

The new GMPE method was introduced to derive the macroscopic rate coefficients for complex gas-phase reactions from the time-resolved species profiles obtained from the master equation (ME) solutions.

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