Terahertz spectroscopy of the explosive taggant 2,3-dimethyl-2,3- dinitrobutane

Ewelina M. Witko, Timothy M. Korter

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

The terahertz spectrum of the crystalline explosive taggant 2,3-dimethyl-2,3-dinitrobutane (C 6H 12N 2O 4) has been investigated as an alternative means of detecting solid-state explosives. The room-temperature spectrum exhibits two broad absorption features centered at 38.3 and 49.2 cm -1. Once the sample is cooled to liquid-nitrogen temperatures, the resolution of three additional peaks occurs, with absorption maxima now appearing at 40.1, 47.5, 56.6, 63.9, and 73.6 cm -1. Solid-state density functional theory simulations, both with and without London force dispersion corrections, have been used for the assignment of the experimental cryogenic THz spectrum to specific molecular motions in the crystalline solid. The B3LYP hybrid density functional paired with the 6-311G(2d,2p) basis set provides an excellent reproduction of the experimental data revealing that the THz spectrum arises from a mixture of intramolecular torsional vibrations localized primarily in the nitro groups and intermolecular lattice vibrations composed of rigid molecular rotations.

Original languageEnglish (US)
Pages (from-to)6879-6884
Number of pages6
JournalJournal of Physical Chemistry A
Volume116
Issue number25
DOIs
StatePublished - Jun 28 2012

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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