Vibrational Spectra, Electronic Structure and Properties of the Molecules Aspirin and Ibuprofen.

Authors

  • Geh Wilson Ejuh University of Dschang, IUT-FV Bandjoun
  • Chifu Ebenezar Ndikilar Federal University of Dutse, Nigeria, Faculty of Science
  • F. Tchangnwa Nya University of Maroua, Faculty of science, P.M.B 814 Maroua, Cameroon.
  • Nouemo Samuel University of Yaoundé I, Faculty of science, P.M.B 812 Yaounde , Cameroun
  • Ndjaka Jean Marie University of Yaoundé I, Faculty of science, P.M.B 812 Yaounde , Cameroun

DOI:

https://doi.org/10.24297/jap.v10i2.1331

Keywords:

IR vibrational spectra, ab-initio, DFT, electronic structures, polarizability, Aspirin, Ibuprofen.

Abstract

The FT-IR Vibrational spectra analysis, electronic structures and properties of the anti-inflammatory drugs Aspirin and Ibuprofen in gas and water and ethanol have been studied by using ab initio and DFT computational calculation. The present investigation deals with the analysis of structural and bonding features responsible for biological activities, stability of the molecules, average polarizability, anisotropy, energies and the IR vibrational spectra of the molecules. The observed and the calculated vibrational frequencies are found to be in good agreement. The experimental FT-IR spectra also coincide satisfactorily with those of the theoretically constructed line spectra at the B3LYp/6-31+G* level of theory.

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Author Biographies

Geh Wilson Ejuh, University of Dschang, IUT-FV Bandjoun

Department of General and Scientific Studies

Senior Lecturer

Chifu Ebenezar Ndikilar, Federal University of Dutse, Nigeria, Faculty of Science

Department of Physics

F. Tchangnwa Nya, University of Maroua, Faculty of science, P.M.B 814 Maroua, Cameroon.

Department of physics

Nouemo Samuel, University of Yaoundé I, Faculty of science, P.M.B 812 Yaounde , Cameroun

Department of physics

Ndjaka Jean Marie, University of Yaoundé I, Faculty of science, P.M.B 812 Yaounde , Cameroun

Department of physics

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Published

2015-08-12

How to Cite

Ejuh, G. W., Ndikilar, C. E., Nya, F. T., Samuel, N., & Marie, N. J. (2015). Vibrational Spectra, Electronic Structure and Properties of the Molecules Aspirin and Ibuprofen. JOURNAL OF ADVANCES IN PHYSICS, 10(2), 2696–2714. https://doi.org/10.24297/jap.v10i2.1331

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Articles