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Computational and vibrational spectroscopic studies of ipratropium bromide
Chemical and Forensic Sciences, School of Life Sciences, University of Bradford.
Institute of Pharmaceutical Innovation, University of Bradford.
Chemical and Forensic Sciences, School of Life Sciences, University of Bradford.
2009 (Engelska)Ingår i: Drug Testing and Analysis, ISSN 1942-7603, E-ISSN 1942-7611, Vol. 1, nr 2, s. 73-80Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

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

Ort, förlag, år, upplaga, sidor
2009. Vol. 1, nr 2, s. 73-80
Identifikatorer
URN: urn:nbn:se:ltu:diva-4558DOI: 10.1002/dta.17Lokalt ID: 28352940-e347-11df-8b36-000ea68e967bOAI: oai:DiVA.org:ltu-4558DiVA, id: diva2:977432
Anmärkning
Upprättat; 2009; 20101029 (andbra)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2017-11-24Bibliografiskt granskad

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