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DFT study of structure and vibrational spectra of ceramide 3: comparison to experimental data

Mishra, Soni and Tandon, Poonam (2012) DFT study of structure and vibrational spectra of ceramide 3: comparison to experimental data. In: MOLECULAR SIMULATION, 38 (11). pp. 872-881.

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Official URL: http://dx.doi.org/10.1080/08927022.2012.662645

Abstract

The Fourier transform Raman and infrared (IR) spectra of the Ceramide 3 (CER3) have been recorded in the regions 200-3500 cm(-1) and 680-4000 cm(-1), respectively. We have calculated the equilibrium geometry, harmonic vibrational wavenumbers, electrostatic potential surfaces, absolute Raman scattering activities and IR absorption intensities by the density functional theory with B3LYP functionals having extended basis set 6-311G. This work is undertaken to study the vibrational spectra of CER3 completely and to identify the various normal modes with better wavenumber accuracy. Good consistency is found between the calculated results and experimental data for the IR and Raman spectra.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to TAYLOR & FRANCIS LTD
Keywords: ceramide; stratum corneum; DFT; infrared; Raman spectra
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 17 Oct 2012 06:47
Last Modified: 17 Oct 2012 06:47
URI: http://eprints.iisc.ernet.in/id/eprint/45183

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