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

Research output: Contribution to journal › Article › peer-review

Original language	American English
Journal	Journal of Molecular Structure
Volume	1050
DOIs	https://doi.org/10.1016/J.MOLSTRUC.2013.07.017
State	Published - Oct 24 2013
Externally published	Yes

Disciplines

Analytical Chemistry

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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.",

year = "2013",

month = oct,

day = "24",

doi = "10.1016/J.MOLSTRUC.2013.07.017",

language = "American English",

volume = "1050",

journal = "Journal of Molecular Structure",

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T1 - Using solid-state density functional theory and terahertz spectroscopy to spectroscopically distinguish the various hydrohalide salts of 5-(4-pyridyl)tetrazole

AU - Pellizzeri, Steven

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

Y1 - 2013/10/24

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

U2 - 10.1016/J.MOLSTRUC.2013.07.017

DO - 10.1016/J.MOLSTRUC.2013.07.017

M3 - Article

VL - 1050

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

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

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