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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.

Reaction of • OH with CHCl=CH-CHF 2 and its atmospheric implication for future environmental-friendly refrigerant