Journal Details

1. A theoretical insight on the kinetics for the reaction of (E)-/(Z)-CHF=CF(CF2)x=1,2CF3 with OH radicals under tropospheric conditions..

P. Gupta & B. Rajakumar. J. Fluorine Chem, 2019, 222-223, 31-45.

Hydrofluoroolefins (HFOs) are the potential replacements to chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs). HFOs are well-known alternates to regular refrigerants and foam expansion agents. The aim of this work is to provide comprehensive description on the environmental acceptability and atmospheric impact of some of these HFOs. In this study, OH-radical initiated photo-degradation of (E)-/(Z)-CHF=CF(CF2)x=1,2CF3 was investigated over the temperature range of 200–400 K using CCSD(T)/aug-cc-pVTZ//M062x/6-31+G(d,p) level of theory. The reaction kinetics was computed using the canonical variational transition state theory (CVT) in conjunction with the small curvature tunneling (SCT) and interpolated single-point energy (ISPE) corrections. A negative temperature-dependent Arrhenius behavior was observed for all the HFO + OH reactions. Various fluorinated aldehydes and acids formed via the interaction of the products with O2 and NOx are also reported as part of this manuscript. Short lifespans and low global warming potentials (GWPs) furthermore characterized the importance of these HFOs as propitious replacements to high GWP CFCs.