Analysis of the carbonyl group stretching vibrations in some structural fragments of poly-3-hydroxybutyrate

Abstract

The structure and the medium effects exerted on the spectral characteristics of the carbonyl group stretching vibrations in some structural fragments of poly-3-hydroxybutyrate have been analyzed. Calculations of the equilibrium configurations and IR spectra were carried out using the Gaussian program set in the approximation B3LYP/cc-pVDZ. It has been shown that typical bending of the poly-3-hydroxybutyrate chain is observed with an increase in the number of structural units. In order to explain the difference between the calculated and experimental frequencies of the C=O group stretching vibrations, the calculations of the potential energy curve associated with variations in the length of C=O bond and the subsequent numerical solution of a one-dimensional vibrational Schr\"odinger equation have been performed. The medium effects have been taken into account within the scope of a polarizable continuum model. Owing to the inclusion of the above-mentioned factors, which affect frequencies of the carbonyl groups stretching vibrations, correlation between the theoretical and experimental results has been improved significantly.