Terahertz Spectroscopy of 2,4-Dinitrotoluene over a Wide Temperature Range (7-245 K)

Lucia M. Lepodise, Joseph Horvat, R. A. Lewis

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Previous THz spectroscopy of the TNT explosive precursor, 2,4-dinitrotoluene (DNT), has been restricted to room temperature (apart from one set of data at 11 K). Here, for the first time, we investigate the spectrum as the temperature is systematically varied, from 7 to 245 K. Many new features appear in the spectrum on cooling below room temperature. As well as the five absorption lines observed previously, we observe five additional lines. In addition, a new room-temperature line at 8.52 THz (281 cm-1) is observed. Six of the lines red-shift with temperature and four of them blue-shift. The blue shift is explained by interplay between intramolecular and intermolecular hydrogen bonds. The variation in line width and line intensity with temperature is not systematic, although a conspicuous decrease in line intensity with temperature is observed in all cases. Modeling with hybrid PBE0 and TPSSh functionals helps identify absorption modes. (Chemical Equation Presented).

Original languageEnglish
Pages (from-to)263-270
Number of pages8
JournalJournal of Physical Chemistry A
Volume119
Issue number2
DOIs
Publication statusPublished - Jan 15 2015

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2,4-dinitrotoluene
Terahertz spectroscopy
blue shift
spectroscopy
room temperature
Temperature
trinitrotoluene
temperature
functionals
red shift
Trinitrotoluene
hydrogen bonds
cooling
Linewidth

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

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abstract = "Previous THz spectroscopy of the TNT explosive precursor, 2,4-dinitrotoluene (DNT), has been restricted to room temperature (apart from one set of data at 11 K). Here, for the first time, we investigate the spectrum as the temperature is systematically varied, from 7 to 245 K. Many new features appear in the spectrum on cooling below room temperature. As well as the five absorption lines observed previously, we observe five additional lines. In addition, a new room-temperature line at 8.52 THz (281 cm-1) is observed. Six of the lines red-shift with temperature and four of them blue-shift. The blue shift is explained by interplay between intramolecular and intermolecular hydrogen bonds. The variation in line width and line intensity with temperature is not systematic, although a conspicuous decrease in line intensity with temperature is observed in all cases. Modeling with hybrid PBE0 and TPSSh functionals helps identify absorption modes. (Chemical Equation Presented).",
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Terahertz Spectroscopy of 2,4-Dinitrotoluene over a Wide Temperature Range (7-245 K). / Lepodise, Lucia M.; Horvat, Joseph; Lewis, R. A.

In: Journal of Physical Chemistry A, Vol. 119, No. 2, 15.01.2015, p. 263-270.

Research output: Contribution to journalArticle

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