Cl-Atom-Initiated Atmospheric Degradation of Saturated Cyclic Hydrocarbons: Kinetic and Mechanistic Investigation

The Journal of Physical Chemistry. a
Ramya Cheramangalath Balan, B Rajakumar

Abstract

The temperature-dependent reaction kinetics of methyl cyclohexane (MCH) and methyl cyclopentane (MCP) with Cl atoms were experimentally explored via the relative rate technique. Gas chromatography coupled with a flame ionization detector was employed to follow the reactant as well as the reference compound concentrations during the course of reaction. Gas chromatography coupled with mass spectrometry and gas chromatography coupled with infrared spectroscopy were used as the diagnostic tools for the detection and identification of the products in the title reaction. The rate coefficients for the reaction of Cl atoms with methyl cyclohexane and methyl cyclopentane were measured in the temperature range of 283-363 K at 760 Torr using isoprene and propylene as reference compounds. To support the experimental results, computational calculations were performed over the temperature range of 200-400 K using canonical variational transition state theory coupled with small curvature tunneling (CVT/SCT), conventional transition state theory (CTST) coupled with Wigner tunneling corrections, and CVT coupled with Wigner tunneling methods using the MP2 level of theory with 6-31G(d,p) as the basis set. The temperature-dependent rate coefficien...Continue Reading

References

Jan 19, 2007·The Journal of Physical Chemistry. a·Rebecca S AndersonJochen Rudolph
Jan 24, 1992·Science·R J CharlsonD J Hofmann
Apr 2, 2009·The Journal of Physical Chemistry. a·Michele M SprengnetherNeil M Donahue
May 3, 2014·Environmental Science and Pollution Research International·Bernabé BallesterosJosé Albaladejo
Feb 12, 2017·The Journal of Physical Chemistry. a·S Vijayakumar, B Rajakumar
May 17, 2018·Environmental Science and Pollution Research International·Ramya Cheramangalath Balan, Rajakumar Balla
Sep 27, 2018·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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