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 Michael Korter, Jon A Zubieta

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11 Citations (Scopus)

Abstract

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.

Original languageEnglish (US)
Pages (from-to)27-34
Number of pages8
JournalJournal of Molecular Structure
Volume1050
DOIs
StatePublished - 2013

Fingerprint

Terahertz spectroscopy
Density functional theory
Anions
Salts
Molecular vibrations
Lattice vibrations
Discrete Fourier transforms
Crystal structure
1H-tetrazole

Keywords

  • 5-(4-Pyridyl)tetrazole
  • CRYSTAL09
  • DFT
  • Single crystal X-ray crystallography
  • Solid-state
  • Terahertz spectroscopy

ASJC Scopus subject areas

  • Spectroscopy
  • Analytical Chemistry
  • Inorganic Chemistry
  • Organic Chemistry

Cite this

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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",
abstract = "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.",
keywords = "5-(4-Pyridyl)tetrazole, CRYSTAL09, DFT, Single crystal X-ray crystallography, Solid-state, Terahertz spectroscopy",
author = "Steven Pellizzeri and Delaney, {Sean P.} and Korter, {Timothy Michael} and Zubieta, {Jon A}",
year = "2013",
doi = "10.1016/j.molstruc.2013.07.017",
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volume = "1050",
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journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",

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TY - JOUR

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 Michael

AU - Zubieta, Jon A

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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.

KW - 5-(4-Pyridyl)tetrazole

KW - CRYSTAL09

KW - DFT

KW - Single crystal X-ray crystallography

KW - Solid-state

KW - Terahertz spectroscopy

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U2 - 10.1016/j.molstruc.2013.07.017

DO - 10.1016/j.molstruc.2013.07.017

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JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

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