Theoretical study on the degradation reaction mechanism of elimination hydrogen fluoride from perfluoropropionic acid

Abstract A direct dynamics study was carried out at the CCSD(T)/aug-cc-pvtz//B3LYP/6-31G(d,p) level for the multichannel degradation reaction of perfluoropropionic acid (PFPA, CF 3 CF 2 COOH). It is shown that the main pathway of the CF 3 CF 2 COOH degradation reaction can give the main product P2 (CO + CF 3 CO), while the minor product is P1 (C 2 H 4 ). Due to the energetically intermediates and transition states involved in the dominant paths, the reaction is expected to occur rapidly, which is consistent with the experimental data. The present theoretical studies may provide useful information on the issues of the reaction mechanism and product distributions.