Asian Journal of Research in Chemistry

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


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

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

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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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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

Cite(Electronic):
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   Available on: https://ajrconline.org/AbstractView.aspx?PID=2019-12-6-9


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Asian Journal of Research in Chemistry (AJRC) is an international, peer-reviewed journal devoted to pure and applied chemistry..... Read more >>>

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Asian Journal of Research in Chemistry (AJRC) (ISSN: print-0974-4169, Online-0974-4150) is an international, peer-reviewed journal devoted to pure and applied chemistry. AJRC publishes Original Research Articles, Short Communications, Review Articles in all aspects of chemistry. Topics covered including the traditional areas of analytical, inorganic, organic, biochemistry, forensic, physical-theoretical chemistry as well as newer interdisciplinary areas such as agriculture, materials science, computational, medicine, spectroscopy, polymers, supramolecular, surface, chemical physics, biological, medicinal/ drugs, environmental and pharmaceutical chemistry.
The journal is published quarterly every year in last week of March, June, September and December. From January 2011, is monthly and shall be published every year in last week of Month.    
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