ISSN

0974-4150 (Online)
0974-4169 (Print)


Author(s): Maab F. Hassan, Adil N. Ayyash

Email(s): maabfalah93@gmail.com , adilnameh7878@gmail.com

DOI: 10.5958/0974-4150.2019.00061.0   

Address: Maab F. Hassan, Adil N. Ayyash
Department of Physics, College of Science, University of Anbar, Anbar, Iraq.
*Corresponding Author

Published In:   Volume - 12,      Issue - 6,     Year - 2019


ABSTRACT:
A theoretical study has allowed of polyatomic compound, Methyl 4-(naphthalene-2-yl) benzoate. We use semiempirical and DFT calculations to determine the vibrational modes. The HOMO–LUMO energies lead to determine the electronic band gap of our compound. We complete our study to determine the vibrational modes. The IR, UV-Visible and NMR spectra are determined using semiempirical, DFT methods.


Cite this article:
Maab F. Hassan, Adil N. Ayyash. Study of Spectral and Molecular Properties of Polyatomic molecule by Semiempirical and DFT Methods. Asian J. Research Chem. 2019; 12(6):330-334. doi: 10.5958/0974-4150.2019.00061.0


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