alexa FT-IR and FT-Raman Spectral Investigation and DFT Compu
ISSN : 2153-2435

Pharmaceutica Analytica Acta
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Research Article

FT-IR and FT-Raman Spectral Investigation and DFT Computations of Pharmaceutical Important Molecule: Ethyl 2-(4-Benzoyl-2,5- Dimethylphenoxy) Acetate

Amalanathan M1*, Suresh DM2, Hubert Joe I3, Bena Jothy V4, Sebastian S5 and Ayyapan S6

1Annai Velankanni College, Department of Physics, Tholayavattam, Tamil Nadu India

2Department of Physics, Government Arts College, Ushagamandalam, Tamil Nadu, India

3Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram, Kerala, India

4Department of Physics, Women’s Christian College, Nagercoil, Tamil Nadu, India

5P.G and Research Department of Physics, St.Joseph’s College of Arts and Science (Autonomous), Cuddalore, India

6Government College of Technology, Coimbatore 641 013, India

*Corresponding Author:
Amalanathan M
Annai Velankanni College
Department of Physics
Tholayavattam; Tamil Nadu, India
Tel: +91-9940347178
E-mail: [email protected]

Received date: November 27, 2015; Accepted date: January 05, 2016; Published date: January 08, 2016

Citation: Amalanathan M, Suresh DM, Joe IH, Jothy VB, Sebastian S, et al. (2016) FT-IR and FT-Raman Spectral Investigation and DFT Computations of Pharmaceutical Important Molecule: Ethyl 2-(4-Benzoyl-2,5-Dimethylphenoxy) Acetate. Pharm Anal Acta 7:457. doi:10.4172/2153-2435.1000457

Copyright: © 2016 Amalanathan M, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

 

Abstract

The vibrational contribution studies of Pharmaceutical activity of Ethyl 2-(4-benzoyl-2,5-dimethylphenoxy)acetate (EBDA) have been performed using FTIR, FT-Raman analysis. More support on the experimental findings were added from the quantum chemical studies performed with DFT (B3LYP) method using 6-311++G (d, p) basis sets. The observed FT-IR and FT-Raman spectra have been compared with the calculated theoretical data. The calculated vibrational data have also been found in good agreement with the experimental results. Natural bond orbital analysis revealed important details of the electronic structure and dominant intramolecular interactions in Ethyl 2-(4-benzoyl-2,5-dimethylphenoxy)acetate. The HOMO and LUMO analysis reveals the possibility of charge transfer within the molecule and the possibility of Pharmaceutical activity of EBDA molecule. In addition, molecular electrostatic potential (MEP), charge analysis also were investigated using theoretical calculations.

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