Using terahertz spectroscopy and solid-state density functional theory to characterize a new polymorph of 5-(4-pyridyl)tetrazole

Steven Pellizzeri, Sean P. Delaney, Timothy Michael Korter, Jon A Zubieta

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

A new high-temperature polymorph of 5-(4-pyridyl)tetrazole has been discovered and characterized using X-ray crystallography and terahertz (THz) spectroscopy. The THz spectrum of the new polymorph was compared to the previously published form and was replicated by means of solid-state density functional theory. Terahertz spectroscopy was used to determine the influence of the different packing motifs on the molecular and low energy lattice vibrations displayed in the region from 10 to 100 cm-1. It was found that there is only a ∼2 cm-1 difference in the primary peak location, caused by a whole molecule rotation along the principal a axis, between the two polymorphic forms. In addition, the energy of formation was determined, and it was found that the previously known polymorphic form is more stable by ∼0.25 kJ/mol, compared to the newly discovered form.

Original languageEnglish (US)
Pages (from-to)417-426
Number of pages10
JournalJournal of Physical Chemistry A
Volume118
Issue number2
DOIs
StatePublished - Jan 16 2014

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Terahertz spectroscopy
tetrazoles
Polymorphism
Density functional theory
density functional theory
solid state
Lattice vibrations
X ray crystallography
lattice vibrations
energy of formation
spectroscopy
crystallography
Molecules
molecules
x rays
Temperature
1H-tetrazole
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Using terahertz spectroscopy and solid-state density functional theory to characterize a new polymorph of 5-(4-pyridyl)tetrazole. / Pellizzeri, Steven; Delaney, Sean P.; Korter, Timothy Michael; Zubieta, Jon A.

In: Journal of Physical Chemistry A, Vol. 118, No. 2, 16.01.2014, p. 417-426.

Research output: Contribution to journalArticle

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