Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1050, Issue -, Pages 27-34Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2013.07.017
Keywords
5-(4-Pyridyl)tetrazole; Terahertz spectroscopy; Solid-state DFT; CRYSTAL09; Single crystal X-ray crystallography
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Funding
- National Science Foundation [CHE0907787]
- National Science Foundation CAREER Program [CHE-0847405]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0847405] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1048703] Funding Source: National Science Foundation
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The crystal structures and experimental terahertz spectroscopy of the isostructural hydrobromide and hydrochloride salts of 5-(4-pyridyl)tetrazole were reproduced using solid-state density functional theory as implemented in CRYSTAL09. The effect of the halide size was investigated to determine the influence on the low energy lattice and molecular vibrations exhibited in the region from 10 to 100 cm(-1), known as the terahertz (THz) region. Using solid-state DFT, the normal modes of these THz vibrations were determined and it was shown that the mass and size of the halide anion has a significant effect in this region. A trend was observed in the frequencies in the terahertz region, such that increasing the mass of the anion, produces an overall red shift in the frequency. (C) 2013 Elsevier B.V. All rights reserved.
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