Modeling Raman spectra of glycine and alanine within a discrete-continuum water environment and with considering anharmonic effects
Golovin A. V.1, Krauklis I. V.
1, Nazarova А. А.1, Chizhov Yu. V.1, Shurukhina A. V.2
1St. Petersburg State University, St. Petersburg, Russia
2Laboratory “Crystallophotonics" of Saint Petersburg State University, St. Petersburg, Russia
Email: i.krauklis@spbu.ru
Raman spectra of glycine and alanine in crystalline form and in buffered solution were obtained. It was demonstrated that accounting for the influence of the water environment within discrete-continuum models Gly(ZW)+7H2O and Ala(ZW)+7H2O allows for good agreement between experimental and theoretical data in the harmonic approximation. Anharmonic calculations of zwitterions Gly(ZW) and Ala(ZW) were performed using the generalized vibrational perturbation theory of second order (GVPT2) at the B3LYP(+GD3)/def2TZVPP and MP2(FC)/def2TZVPP levels of theory. Relative anharmonic frequency shifts of these zwitterions were analyzed, taking into account Fermi and Darling-Dennison resonances. It was shown that the GVPT2 method provides acceptable agreement with experimental Raman spectra of glycine and alanine if several low-frequency modes are excluded during the VPT2 calculation to eliminate non-physical results. Keywords: α-amino acids, zwitterionic state, generalized vibrational perturbation theory of second order (GVPT2), anharmonic and harmonic frequencies, Fermi and Darling-Dennison resonances, density functional theory, discrete-continuum water model, Raman spectra.
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