Density functional theory calculations for the microsolvation of M3+-zwitterionic glycine complexes (M3+Â =Â Al3+, Ga3+, In3+)

► A first solvation shell with a hexacoordinate configuration at the metal center for GlyZwitt.M3+(H2O)5 complex. ► The intramolecular hydrogen bond in Gly ligand. ► The intermolecular bond between one water ligand and Gly ligand in GlyZwitt.M3+(H2O)n complexes (n = 3-6). ► The computed infrared and Raman spectra predicting the vibrational properties of GlyZwitt.M3+(H2O)5 complex.