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 fluoride was studied by the hybrid functional method (B3LYP) in conjunction with 6-311++G** basis set, and the progress of proton transfer in the presence of water, ammonia, methanol and hydrogen fluoride was focused. The energy barriers for formamideformamidic acid isomerization were reduced when it was catalyzed with a solvent molecules (water, ammonia, methanol or hydrogen fluoride). The catalytic effect of different solvent molecules to formamide, N-methyl formamide and N,N-methyl formamide was different. Among the four molecules, the catalytic effect of hydrogen fluoride was most effective