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

DOI

10.2991/icmea-16.2016.34How to use a DOI?

Keywords

Nonlinear Optical Material, DFT, Optical Study.

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.

Copyright

© 2016, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Xiao-Jing LIU
AU  - Xin SUN
AU  - Jing-Hua GUO
AU  - Miao-Juan REN
PY  - 2016/12
DA  - 2016/12
TI  - Electronic Absorption Spectral Investigations and Thermodynamic Properties of Urea Maleic Acid for Nonlinear Optical Applications
BT  - Proceedings of the 3rd International Conference on Material Engineering and Application (ICMEA 2016)
PB  - Atlantis Press
SP  - 210
EP  - 214
SN  - 2352-5401
UR  - https://doi.org/10.2991/icmea-16.2016.34
DO  - 10.2991/icmea-16.2016.34
ID  - LIU2016/12
ER  -