Theoretical investigations on the kinetics of Cl atom initiated reactions of series of 1-alkenes

Theoretical investigations on the kinetics of Cl atom initiated reactions of series of 1-alkenes The temperature-dependent rate coefficients were calculated for the reactions of Cl atoms with propene (R1), 1-butene (R2), 1-pentene (R3), and 1-hexene (R4) over the temperature range of 200–400 K. Canonical variational transition state theory (CVT) with small curvature tunneling (SCT) and conventional transition state theory (CTST) in combination with MP2/6-31G(d,p), MP2/6-31G+(d,p), and MP2/6–311 + G(d,p) level of theories were used to calculate the kinetic parameters. The obtained rate coefficients at 298 K for the reactions of Cl atoms with propene, 1-butene, 1-pentene, and 1-hexene are 1.36 × 10−10 cm3 molecule−1 s−1, 1.53 × 10−10 cm3 molecule−1 s−1, 4.61 × 10−10 cm3 molecule−1 s−1, and 4.76 × 10−10 cm3 molecule−1 s−1, respectively. In all these reactions, strong negative temperature dependence was observed over the studied temperature range. Cl atom addition across the double bond is the most dominant pathway. The contribution of abstraction channels towards their global rate coefficients was observed to be increasing from propene to 1-hexane. Atmospheric implications such as effective lifetimes and thermodynamic parameters of the test molecules were investigated in the present study. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Environmental Science and Pollution Research Springer Journals

Theoretical investigations on the kinetics of Cl atom initiated reactions of series of 1-alkenes

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Publisher
Springer Berlin Heidelberg
Copyright
Copyright © 2017 by Springer-Verlag GmbH Germany
Subject
Environment; Environment, general; Environmental Chemistry; Ecotoxicology; Environmental Health; Atmospheric Protection/Air Quality Control/Air Pollution; Waste Water Technology / Water Pollution Control / Water Management / Aquatic Pollution
ISSN
0944-1344
eISSN
1614-7499
D.O.I.
10.1007/s11356-017-0638-2
Publisher site
See Article on Publisher Site

Abstract

The temperature-dependent rate coefficients were calculated for the reactions of Cl atoms with propene (R1), 1-butene (R2), 1-pentene (R3), and 1-hexene (R4) over the temperature range of 200–400 K. Canonical variational transition state theory (CVT) with small curvature tunneling (SCT) and conventional transition state theory (CTST) in combination with MP2/6-31G(d,p), MP2/6-31G+(d,p), and MP2/6–311 + G(d,p) level of theories were used to calculate the kinetic parameters. The obtained rate coefficients at 298 K for the reactions of Cl atoms with propene, 1-butene, 1-pentene, and 1-hexene are 1.36 × 10−10 cm3 molecule−1 s−1, 1.53 × 10−10 cm3 molecule−1 s−1, 4.61 × 10−10 cm3 molecule−1 s−1, and 4.76 × 10−10 cm3 molecule−1 s−1, respectively. In all these reactions, strong negative temperature dependence was observed over the studied temperature range. Cl atom addition across the double bond is the most dominant pathway. The contribution of abstraction channels towards their global rate coefficients was observed to be increasing from propene to 1-hexane. Atmospheric implications such as effective lifetimes and thermodynamic parameters of the test molecules were investigated in the present study.

Journal

Environmental Science and Pollution ResearchSpringer Journals

Published: Nov 27, 2017

References

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