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CHF2CF2OCHF2: Conformational Analysis, Direct Dynamics Study of its Reaction with Cl Atoms and Atmospheric Fate

Abstract

Ten distinct conformers of CHF2CF2OCHF2 molecule are identified from the exploration of the conformational space and the potential energy profile of the same is constructed from quantum chemical calculations at the M06-2X/6-311++G(d,p) level. Kinetics, mechanism and thermochemistry of the reaction of the two lowest energy conformers of CHF2CF2OCHF2 molecule with Cl atom are investigated at the same level of theory. The rate coefficient for the H-abstraction reaction is calculated for the first time using the canonical variational transition state theory (CVT) along with small curvature tunneling (SCT) correction over the temperature range of 200 -1000 K and fitted into a three-parameter Arrhenius equation. The subsequent atmospheric degradation of the product radical C•F2CF2OCHF2 is explored to understand its possible fate and impact in the atmosphere.

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Supplementary files

Article information


Submitted
06 Dec 2019
Accepted
05 Feb 2020
First published
06 Feb 2020

New J. Chem., 2020, Accepted Manuscript
Article type
Paper

CHF2CF2OCHF2: Conformational Analysis, Direct Dynamics Study of its Reaction with Cl Atoms and Atmospheric Fate

B. Baidya, L. Makroni, D. Patgiri, S. Hynniewta and A. K. Chandra, New J. Chem., 2020, Accepted Manuscript , DOI: 10.1039/C9NJ06069C

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