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Vibrational spectra and structures of the anions of urazole and 4-methylurazole: DFT calculations of the normal modes and the influence of hydrogen bonding

Vibrational spectra and structures of the anions of urazole and 4-methylurazole: DFT calculations of the normal modes and the influence of hydrogen bonding

Ryall, John R., Dines, Trevor J., Chowdhry, Babur Z., Leharne, Stephen A. and Withnall, Robert (2011) Vibrational spectra and structures of the anions of urazole and 4-methylurazole: DFT calculations of the normal modes and the influence of hydrogen bonding. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (3). pp. 918-925. ISSN 1386-1425 (doi:10.1016/j.saa.2010.10.028)

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Abstract

Solid state IR and Raman as well as aqueous solution state Raman spectra are reported for the anions of urazole and 4-methylurazole, and their N-deuterated derivatives. DFT calculations, at the B3-LYP/ccpVTZ level, established that the structures and vibrational spectra of both anions can be interpreted using a model that incorporates hydrogen- bonded water molecules, in conjunction with the polarizable continuum solvation method. In the case of the urazole anion it is shown that deprotonation occurs primarily at N1 rather than N4, but there is also evidence for the second tautomer both in the solid state and in aqueous solution. The vibrational spectra were computed at the optimised molecular geometry in each case, enabling normal coordinate analysis, which yielded satisfactory agreement with the experimental IR and Raman data. Computed potential energy distributions of the normal modes provided detailed vibrational assignments.

Item Type: Article
Uncontrolled Keywords: Raman, FTIR, density functional theory, drugs, organic molecules, excipients, polymers
Subjects: R Medicine > RM Therapeutics. Pharmacology
Faculty / Department / Research Group: Faculty of Engineering & Science > Department of Life & Sports Sciences
Faculty of Engineering & Science > Department of Pharmaceutical, Chemical & Environmental Sciences
Related URLs:
Last Modified: 05 Dec 2016 11:54
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/4493

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