Open AccessСпектры комбинационного рассеяния света глицина и их моделирование в дискретно-континуальной модели сольватной оболочки воды
Author(s) -
И.В. Крауклис,
А.В. Тулуб,
А.В. Головин,
В.П. Челибанов
Publication year - 2020
Publication title -
žurnal tehničeskoj fiziki
Language(s) - English
Resource type - Journals
eISSN - 1726-748X
pISSN - 0044-4642
DOI - 10.21883/os.2020.10.50019.161-20
Subject(s) - zwitterion , raman spectroscopy , glycine , hydrogen bond , aqueous solution , molecule , chemistry , spectral line , quantum chemical , crystallography , computational chemistry , physics , organic chemistry , quantum mechanics , amino acid , biochemistry
Annotation. 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 –NH3+ 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 H2O (n = 1–3) provide a good description of the Raman spectra of glycine.