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Intermolecular charge transfer and vibrational analysis of hydrogen bonding in acetazolamide

Chaturvedi, Deepika and Gupta, Vineet and Tandon, Poonam and Sharma, Anamika and Baraldi, C and Gamberini, MC (2012) Intermolecular charge transfer and vibrational analysis of hydrogen bonding in acetazolamide. In: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 99 . pp. 150-159.

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Official URL: http://dx.doi.org/10.1016/j.saa.2012.08.063

Abstract

In the present work the structural and spectral characteristics of acetazolamide 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) employing B3LYP with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set. Based on these results, we have discussed the correlation between the vibrational modes and the structure of the dimers of acetazolamide. The calculated vibrational spectra of three dimers of acetazolamide have been compared with observed spectra, and the assignment of observed bands was carried out using potential energy distribution. The observed spectra agree well with the values computed from the OFT. A comparison of observed and calculated vibrational spectra clearly shows the effect of hydrogen bonding. The frequency shifts observed for the different dimers are in accord with the hydrogen bonding in acetazolamide. Natural bond orbital (NBO) analyses reflect the charge transfer interaction in the individual hydrogen bond units and the stability of different dimers of acetazolamide. (C) 2012 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to PERGAMON-ELSEVIER SCIENCE LTD, ENGLAND
Keywords: Acetazolamide;IR spectroscopy;Raman spectroscopy;DFT calculation
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Francis Jayakanth
Date Deposited: 28 Jan 2013 11:40
Last Modified: 28 Jan 2013 11:40
URI: http://eprints.iisc.ac.in/id/eprint/45666

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