alexa Raman and IR Spectral and DFT Based Vibrational and Ele
ISSN : 2153-2435

Pharmaceutica Analytica Acta
Open Access

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Research Article

Raman and IR Spectral and DFT Based Vibrational and Electronic Characterization of Isolated and Zwitterionic Forms of L-Tyrosine

Yadav RA1*, Dixit V1, Yogesh M2 and Santhosh C2*

1Laser and Spectroscopy Laboratory, Department of Physics, Banaras Hindu University, Varanasi -221005 (UP), India

2Department of Atomic and Molecular Physics, Manipal University, Manipal-576104 (Karnatak), India

*Corresponding Authors:
Yadav RA
Laser and Spectroscopy Laboratory
Department of Physics, Banaras Hindu University
Varanasi -221005 (UP), India
Tel: +91 542 2368593
Fax: +91 542 2368390
E-mail: [email protected], [email protected]
 
Santhosh C
Department of Atomic and Molecular Physics
Manipal University, Manipal-576104 (Karnatak), India
Tel: 0820-2925071
E-mail: [email protected]

Received date: August 13, 2015; Accepted date: October 08, 2015; Published date: October 12, 2015

Citation: Yadav RA, Dixit V, Yogesh M, Santhosh C (2015) Raman and IR Spectral and DFT Based Vibrational and Electronic Characterization of Isolated and Zwitterionic Forms of L-Tyrosine. Pharm Anal Acta 6:439. doi: 10.4172/2153-2435.1000439

Copyright: © 2015 Yadav RA 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

Comparative structural and vibrational investigations in two different forms of the L-Tyrosine (L-TYR) have been carried out using Raman and IR spectral and DFT methods. For the optimized structures of the most stable conformers the vibrational assignments of the experimental IR and Raman bands have been proposed using the results of the DFT-B3LYP computations and the PEDs computed using GAR2PED software. The optimized geometrical structures of the molecule belong to the C1 point group in the zwitterionic and isolated forms of the molecule. Possibility of the charge transfer phenomena in the molecule has been investigated in light of the HOMO–LUMO analysis. The electron density mappings of the iso-surfaces with the molecular electrostatic potential (MEP) have been carried out to obtain the different information associated with the size, shape, charge density distribution and site of chemical reactivity of the molecule. On the basis of the NBO analysis presence of intramolecular H bonding and intramolecular charge transfer (ICT) have been proposed.

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