Reaction of •OH with CHCl=CH-CHF2 and its atmospheric implication for future environmental-friendly refrigerant

Olivier Holtomo; Lydia Rhyman; Mama Nsangou; Ponnadurai Ramasami; Ousmanou Motapon

doi:10.1515/pac-2021-0116

Published by De Gruyter November 18, 2021

Reaction of ^•OH with CHCl=CH-CHF₂ and its atmospheric implication for future environmental-friendly refrigerant

Olivier Holtomo , Lydia Rhyman , Mama Nsangou , Ponnadurai Ramasami and Ousmanou Motapon

From the journal Pure and Applied Chemistry

https://doi.org/10.1515/pac-2021-0116

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Abstract

In order to understand the atmospheric implication of the chlorinated hydrofluoroolefin (HFO), the geometrical structures and the IR absorption cross sections of the stereoisomers 1-chloro-3,3-difluoropropene were studied using the B3LYP/6-31G(3df) and M06-2X/6-31G(3df) methods in the gas phase. The cis-trans isomerization was assessed using the M06-2X/6-311++G(3df,p)//6-31+G(3df,p) method. The latter method was also employed for thermochemistry and the rate coefficients of the reactions of ^•OH with the cis- and trans-isomers in the temperature ranging from 200 to 400 K. The computational method CCSD/cc-pVTZ//M06-2X/6-31+G(3df,p) was used to benchmark the rate coefficients. It turns out that, the trans-isomer is more stable than cis-isomer and the trans- to cis-isomerization is thermodynamically unfavorable. The rate coefficient follows the Gaussian law with respect to the inverse of temperature. At the global temperature of stratosphere, the calculated rate coefficients served to estimate the atmospheric lifetime along with the photochemical ozone creation potential (POCP). This yielded lifetimes of 4.31 and 7.31 days and POCPs of 3.80 and 2.23 for the cis- and trans-isomer, respectively. The radiative forcing efficiencies gave 0.0082 and 0.0152 W m⁻² ppb⁻¹ for the cis- and trans-isomer, respectively. The global warming potential approached zero for both stereoisomers at 20, 100, and 500 years time horizons.

Keywords: Atmospheric lifetime; chemistry and its applications; global warming potential; HFO; POCP; radiative forcing efficiency; rate coefficient; VCCA-2020

Corresponding author: Olivier Holtomo, Department of Physics, Faculty of Science, University of Bamenda, Bambili P.O. Box 39, Cameroon; and Department of Physics, Faculty of Science, University of Maroua, Maroua P.O. Box 814, Cameroon, e-mail: holtomoo@gmail.com

Article note: A collection of invited papers based on presentations at the Virtual Conference on Chemistry and its Applications (VCCA-2020) held on-line, 1–31 August 2020.

Funding source: Abdus Salam International Centre for Theoretical Physics

Award Identifier / Grant number: OEA-NET 05

Research funding: The authors are grateful to the Abdus Salam ICTP for their financial support to this work through the OEA-NET 05 project.

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Published Online: 2021-11-18

Published in Print: 2021-10-26

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Reaction of ^•OH with CHCl=CH-CHF₂ and its atmospheric implication for future environmental-friendly refrigerant

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