DOI

Raman spectra of glycine in a crystalline form and in a water environment have been obtained. B3LYP/6-311++G(3df,2p) quantum-chemical calculations have shown that an adequate description of the Raman spectra of glycine is achieved using the discrete–continuum model of its water solvation shell. A model is proposed for the stabilization of the zwitterionic state of glycine involving the inclusion of a single water molecule that is hydrogen-bonded with the –СOO– and –NH+3 groups. Calculations of the Raman spectra of glycine complexes Gly + nH2O (where n = 1–3), as well as of a glycine dimer, yield good agreement with experiment.
Язык оригиналаанглийский
Страницы (с-по)1598-1601
Число страниц4
ЖурналOptika i Spektroskopiya
Том128
Номер выпуска10
DOI
СостояниеОпубликовано - 1 окт 2020

    Предметные области Scopus

  • Электроника, оптика и магнитные материалы
  • Атомная и молекулярная физика и оптика

ID: 71022316