Ab initio Study of the Catalytic Effect of Solvent Molecule in Intramolecular Hydrogen Transfer in Formamide and Its Derivatives

The intramolecular hydrogen transfer of formamide and its derivatives in the presence of water, ammonia, methanol and hydrogen fluoridewas studied by the hybrid functional method (B3LYP) in conjunctionwith 6-311++G** basis set, and the progress of proton transfer in the presence ofwater, ammonia, methanol and hydrogen fluoridewas focused. The energy barriers for formamide formamidic acid isomerizationwere reduced when itwas catalyzed with a solventmolecules (water, ammonia, methanol or hydrogen fluoride). The catalytic effect of different solvent molecules to formamide, N-methyl formamide andN,N-methyl formamidewas different. Amongthe fourmolecules, the catalytic effect of hydrogen fluoride was most effective.