The 1:1 glycine-water complex: some theoretical observations

摘要

The structures, interaction energies, electronic properties for different conformers of glycine (Ip)-water complex have been determined employing density functional theory using the B3LYP hybrid exchange-correlation functional with the People's standard basis sets. Ab initio MP2 calculations were carried out to verify the appropriateness of the B3LYP methods for glycine (Ip)-water system. The basis set superposition error has been eliminated by using the full counterpoise correction method. The results from CP-corrected gradient optimization and the ones from CP-uncorrected were also compared. At last, the vibrational frequencies of the most stable conformer A(C_1) were discussed.