Journal :   Asian Journal of Research in Chemistry

Volume No. :   12

Issue No. :  6

Year :  2019

Pages :   330-334

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Study of Spectral and Molecular Properties of Polyatomic molecule by Semiempirical and DFT Methods



Address:   Maab F. Hassan, Adil N. Ayyash
Department of Physics, College of Science, University of Anbar, Anbar, Iraq.
*Corresponding Author
DOI No: 10.5958/0974-4150.2019.00061.0

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.
KEYWORDS:
Molecular Properties, IR, NMR, semiempirical, DFT.
Cite:
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.
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