Using solid-state density functional theory and terahertz spectroscopy to spectroscopically distinguish the various hydrohalide salts of 5-(4-pyridyl)tetrazole

Steven Pellizzeri; Sean P. Delaney; Timothy M. Korter; Jon Zubieta

doi:10.1016/J.MOLSTRUC.2013.07.017

Using solid-state density functional theory and terahertz spectroscopy to spectroscopically distinguish the various hydrohalide salts of 5-(4-pyridyl)tetrazole

Steven Pellizzeri, Sean P. Delaney, Timothy M. Korter, Jon Zubieta

Syracuse University

Producción científica › revisión exhaustiva

Idioma original	American English
Publicación	Journal of Molecular Structure
Volumen	1050
DOI	https://doi.org/10.1016/J.MOLSTRUC.2013.07.017
Estado	Published - oct 24 2013
Publicado de forma externa	Sí

Disciplines

Analytical Chemistry

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10.1016/J.MOLSTRUC.2013.07.017Licencia: Unspecified

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https://experts.syr.edu/en/publications/using-solid-state-density-functional-theory-and-terahertz-spectro

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title = "Using solid-state density functional theory and terahertz spectroscopy to spectroscopically distinguish the various hydrohalide salts of 5-(4-pyridyl)tetrazole",

author = "Steven Pellizzeri and Delaney, \{Sean P.\} and Korter, \{Timothy M.\} and Jon Zubieta",

note = "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.",

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AU - Delaney, Sean P.

AU - Korter, Timothy M.

AU - Zubieta, Jon

N1 - 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.

PY - 2013/10/24

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