Cl-initiated photo-oxidation reactions of methyl propionate in atmospheric condition.

Environmental Science and Pollution Research International
Ramya Cheramangalath Balan, Rajakumar Balla

Abstract

Cl-initiated photo-oxidation reaction of methyl propionate was investigated experimentally using relative rate method. Gas chromatography/mass spectrometry (GC-MS) and GC/infrared spectroscopy (GC-IR) were used as analytical tools to follow the concentrations of reactants and products during reaction. The gas-phase kinetics of methyl propionate with Cl atoms was measured over the temperature range of 263-363 K at 760 Torr in N2 atmosphere using C2H6 and C2H4 as reference compounds. The temperature-dependent rate coefficient for the reaction of methyl propionate with Cl atom was obtained as k(T) = [(3.25 ± 1.23) × 10-16] T2 exp [- (33 ± 4) / T] cm3 molecule-1 s-1. Theoretical calculations were also performed at CCSD(T)/cc-pVDZ//B3LYP/6-31G(d,p) level of theory, and the rate coefficients for H abstraction reactions were evaluated using canonical variational transition state theory (CVT/SCT) with interpolated single point energy (ISPE) method over the temperature range of 200-400 K. The rate coefficients over the studied temperature range yielded the Arrhenius expression k(T) = (7.22 × 10-16) T1.5 exp (466 / T) cm3 molecule-1 s-1. The reaction mechanism based on product analysis, thermochemistry, branching ratios, atmospheric impl...Continue Reading

References

Jul 30, 2011·The Journal of Physical Chemistry. a·Vibeke F AndersenMatthew S Johnson
Jun 20, 2014·The Journal of Physical Chemistry. a·M BalaganeshB Rajakumar
Dec 31, 2014·The Journal of Physical Chemistry. a·Manas Ranjan DashB Rajakumar
Aug 14, 2015·The Journal of Physical Chemistry. a·G Srinivasulu, B Rajakumar

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Citations

Dec 22, 2020·The Journal of Physical Chemistry. a·Revathy Kaipara, Balla Rajakumar
Sep 27, 2018·The Journal of Physical Chemistry. a·Ramya Cheramangalath Balan, B Rajakumar
Aug 1, 2019·The Journal of Physical Chemistry. a·Ramya Cheramangalath Balan, B Rajakumar
Apr 27, 2019·The Journal of Physical Chemistry. a·Ramya Cheramangalath Balan, B Rajakumar

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