Raman spectra of glycine and their modeling in the discrete-continuum model of water environment

The Raman spectra of glycine in crystalline form and in aqueous solution were obtained. The model of stabilization of the zwitterion state of glycine with a single water molecule connected by hydrogen bonds with the –COO- and –NH$_3^+$ groups is proposed. It is shown that quantum chemical calculations at the level of B3LYP/6-311++G(3df,2p) using the discrete-continuum model of water environment of glycine complexes Gly + $n$ $\cdot$ H$_2$O ($n$ = 1–3) provide a good description of the Raman spectra of glycine.