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Study of molecular structure and vibrational spectra of poly (beta,-1-malic acid) PMLA] using DFT approach

Chaturvedi, Deepika and Mishra, Soni and Tandon, Poonam and Portilla-Arias, JoseA and Munoz-Guerra, Sebastian (2012) Study of molecular structure and vibrational spectra of poly (beta,-1-malic acid) PMLA] using DFT approach. In: POLYMER, 53 (13). pp. 2681-2690.

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Official URL: http://dx.doi.org/10.1016/j.polymer.2012.04.009

Abstract

Poly (beta-L-malic acid) (PMLA) is a biodegradable polymer and it has various important applications in the biomedical field. In the present work the structural and spectral characteristics of PMLA have been studied by methods of infrared. Raman spectroscopy and quantum chemistry. Electrostatic potential surface, optimized geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by density functional theory (DFT) using oligomeric approach employing B3LYP with complete relaxation in the potential energy surface using 6-311++G (d, p) basis set. Based on results, we have discussed the correlation between the vibrational modes and the structure of the PMLA. A complete analysis of the experimental infrared and Raman spectra has been reported on the basis of wavenumber of the vibrational bands and potential energy distribution. The calculated HOMO and LUMO energies shows that charge transfer occur within the molecule. The calculated infrared and the Raman spectra of the polymer based on DFT calculations show reasonable agreement with the experimental results. (c) 2012 Elsevier Ltd. All rights reserved.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to Elsiver B.V.
Keywords: PMLA;Oligomer;IR- Raman spectroscopy
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 16 Jul 2012 10:24
Last Modified: 16 Jul 2012 10:25
URI: http://eprints.iisc.ernet.in/id/eprint/44833

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