Vibrational spectra and structures of urazole and 4-methylurazole: DFT calculations of the normal modes in aqueous solution and in the solid state,and the influence of hydrogen bonding |
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Authors: | John P. Ryall Trevor J. Dines Babur Z. Chowdhry Stephen A. Leharne Robert Withnall |
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Affiliation: | 1. School of Science, University of Greenwich at Medway, Central Avenue, Chatham Maritime, Kent ME4 4TB, UK;2. Division of Electronic Engineering and Physics, University of Dundee, Dundee, DD1 4HN, UK;3. Wolfson Centre for Materials Processing, Brunel University, Uxbridge, Middlesex, UB8 3PH, UK |
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Abstract: | Solid-state IR and Raman as well as aqueous solution state Raman spectra are reported for urazole, 4-methylurazole and their deuterated derivatives. DFT calculations, at the B3-LYP/cc-pVTZ level, established that the structures and vibrational spectra of the molecules can be interpreted using models with hydrogen-bonded water molecules, in conjunction with the polarizable continuum solvation method. 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. Solid-state pseudopotential-plane-wave DFT calculations, using the PW91 functional were also carried out, reflecting the importance of intermolecular hydrogen bonding in the solid state. |
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Keywords: | IR Raman DFT Urazole 4-Methylurazole |
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