Computational and vibrational spectroscopic studies of ipratropium bromide

Ali, H. R. H. and Edwards, H. G. M. and Kendrick, J. and Scowen, I. J. (2009) Computational and vibrational spectroscopic studies of ipratropium bromide. Drug Testing and Analysis, 1 (2). pp. 73-80. ISSN 1942-7603

Full content URL: http://dx.doi.org/10.1002/dta.17

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Item Type:Article
Item Status:Live Archive

Abstract

In this study, ipratropium bromide is investigated using vibrational spectroscopy and quantum chemical calculations. The structure of ipratropium bromide was optimised using density functional theory calculations and the geometry optimisation has been carried out on two conformations with and without intramolecular hydrogen bonding. Infrared and Raman spectra were calculated from the optimised structures. Manymodes in the calculated spectra could bematched with the experimental spectra and a description of the modes is given. By analysis of the theoretical vibrational modes, it is shown that ipratropium bromide specimens are likely to beamixture of the two conformations with and without intramolecular hydrogen bonding. In addition, several spectral features and band intensities in the CH and OH stretching regions are explained. Quantum mechanical calculations allowed improved understanding of ipratropium bromide and its vibrational spectra. Copyright © 2009 John Wiley & Sons, Ltd.

Additional Information:Article first published online: 10 MAR 2009
Keywords:ipratropium bromide, ipratropium bromide 1, ipratropium bromide 2, unclassified drug, article, controlled study, drug conformation, drug structure, Fourier transformation, hydrogen bond, infrared spectroscopy, mathematical analysis, mathematical model, priority journal, quality control, quantum chemistry, Raman spectrometry, spectroscopy, Bronchodilator Agents, Hydrogen Bonding, Ipratropium, Models, Molecular, Quantum Theory, Spectrophotometry, Infrared, Spectrum Analysis, Raman
Subjects:F Physical Sciences > F100 Chemistry
Divisions:College of Science > School of Chemistry
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ID Code:13043
Deposited On:19 Mar 2014 19:14

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