Authors : M.D. Elkin, I.T. Shagautdinova, A.M. Likhter and T.A. Egorenkova
Abstract: Within the framework of the Density Functional theory DFT/b3LYP implemented model quantum calculations of the geometric structure and vibrational spectra of α- and β-substituted gamma pyrone. The signs of the spectral identification of compounds are identified. The possibility of the use of information technology (Gaussian) in predictive calculations of the structure and spectra of the investigated class of compounds are formulated and stated.
M.D. Elkin, I.T. Shagautdinova, A.M. Likhter and T.A. Egorenkova, 2015. Simulation of the Adiabatic Potentials α- and β-Substituted Gamma Yrone. Journal of Engineering and Applied Sciences, 10: 66-70.