Abstract
Theoretical investigations are carried out for the reaction of hexafluoroisobutylene (CF3)2C=CH2 (HFIB) with OH radical using the CCSD(T)/aug-cc-pVTZ//M06-2X/6-311++G(d,p) method. Two different addition reaction channels associated with OH addition to the C=C bond and one H–abstraction reaction channel are identified. It is found that OH addition channel dominates over H–abstraction channel in the temperature range of 250–1000 K. Rate coefficients calculated by using conventional transition state theory along with Eckart’s tunneling correction in the temperature range of 250–1000 K can be described by the expression: kOH=4.18×10-22T2.86exp(1018.2T).
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