Tytuł pozycji:
A Model of Formic Acid Pyrolysis in the Gas Phase Based on harmonic Mode Analysis
Mechanism of the thermal decomposition of formic acid in the gas-phase catalyzed by water or water dimer is proposed by vibrational mode analysis. The barrier heights for both dehydration and decarboxylation reactions are revealed to be significantly lower than previously reported values, implying the importance of the catalytic effect of H2O and (H2O)2 at the B3LYP/6-311G(d,p) level. The relationships of the intermediates, transition states and products are elucidated by the vibrational mode and vibrational frequencies. We used different methods to calculate the energy of all the species in order to further elucidate our calculations.