Simulation of the adiabatic potentials of α- and β-carboxy-substituted gamma-pyrones in the condensed state
M. D. Élkin, Anatoliy Mikhailovich Likhter, Oksana N. Grechukhina · Journal of Surface Investigation X-ray Synchrotron and Neutron Techniques · 2015
Quantum simulations of the geometric structure and vibrational spectra of α- and β-carboxy-substituted gamma-pyrones are performed within the framework of the DFT/b3LYP density functional theory. Features for the spectral identification of compounds are determined. The possibility of the application of “Gaussian” information technology in predictive calculations of the structure and spectra of the studied polyphenyl compounds is justified.