Electronic Absorption Spectral Investigations and Thermodynamic Properties of Urea Maleic Acid for Nonlinear Optical Applications

Abstract

In this work, theoretical calculations have been performed on urea maleic acid (UMA) by using density functional theory (DFT) method at B3LYP/6-311++G(d,p) basis set levels. In calculation of electronic absorption spectra, TD-DFT calculations have been carried out. The calculated HOMO-LUMO energies confirm the nonlinear optical activity. The correlations between the statistical thermodynamics and temperature have also been obtained. These results discussed in this study will upsurge the knowledge to design and synthesize urea derivatives with exceptional chemical, physical and biological properties.