Theoretical investigation of the atmospheric implication for the reaction of •OH radical with CF2C(CH3)-CX3, X = H, F.

The atmospheric implication of the hydrofluoroolefines (HFO) CF2C(CH3)-CX3, X=(H,F), through the reactions with •OH radical were assessed using the M06-2X/6-311++G(df,p)//6-31+G(df,p) method. The rate coefficient was calculated over the temperature range 200-500 K, and was accurately expressed in non-Arrhenius form exp(a+bT-1+cT-2) cm3molecule-1s-1, where a, b, and c are real constants. This served to estimate the atmospheric lifetime along with the photochemical ozone creation potential (POCP), which yielded lifetimes of 0.39 and 3.53 days and POCPs of 51.00 and 3.57 for X = H and F, respectively. The radiative forcing efficiencies (RFEs) were also estimated at G96LYP/6-311G(df,p) along with the global warming potentials (GWPs). The results showed negligible impact towards global warming for the HFOs.