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Asian Journal of Research in Chemistry
Year : 2019, Volume : 12, Issue : 6
First page : ( 330) Last page : ( 334)
Print ISSN : 0974-4169. Online ISSN : 0974-4150.
Article DOI : 10.5958/0974-4150.2019.00061.0

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

Hassan Maab F.*, Ayyash Adil N.**

Department of Physics, College of Science, University of Anbar, Anbar, Iraq

*Corresponding Author E-mail: maabfalah93@gmail.com

**adilnameh7878@gmail.com

Online published on 19 December, 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.

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Keywords

Molecular Properties, IR, NMR, semiempirical, DFT.

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