TY - JOUR
T1 - Terahertz Spectroscopy of 2,4-Dinitrotoluene over a Wide Temperature Range (7-245 K)
AU - Lepodise, Lucia M.
AU - Horvat, Joseph
AU - Lewis, R. A.
PY - 2015/1/15
Y1 - 2015/1/15
N2 - 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).
AB - 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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U2 - 10.1021/jp5052134
DO - 10.1021/jp5052134
M3 - Article
AN - SCOPUS:84927520522
SN - 1089-5639
VL - 119
SP - 263
EP - 270
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 2
ER -