Journal of Engineering and Applied Sciences
ISSN: Online 1818-7803ISSN: Print 1816-949x
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.
How to cite this article:
M.D. Elkin, I.T. Shagautdinova, A.M. Likhter and T.A. Egorenkova. Simulation of the Adiabatic Potentials α- and β-Substituted Gamma Yrone.
DOI: https://doi.org/10.36478/jeasci.2015.66.70
URL: https://www.makhillpublications.co/view-article/1816-949x/jeasci.2015.66.70