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

Ewelina M. Witko, Timothy Michael Korter

Research output: Contribution to journalArticle

14 Citations (Scopus)

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

Fingerprint

Terahertz spectroscopy
spectroscopy
Crystalline materials
Lattice vibrations
Liquid nitrogen
solid state
torsional vibration
molecular rotation
Cryogenics
Density functional theory
lattice vibrations
liquid nitrogen
cryogenics
Temperature
density functional theory
2,3-dimethyl-2,3-dinitrobutane
room temperature
simulation
temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Terahertz spectroscopy of the explosive taggant 2,3-dimethyl-2,3- dinitrobutane. / Witko, Ewelina M.; Korter, Timothy Michael.

In: Journal of Physical Chemistry A, Vol. 116, No. 25, 28.06.2012, p. 6879-6884.

Research output: Contribution to journalArticle

@article{b8e2b2b3a3a34b4e9991bfd59c120c53,
title = "Terahertz spectroscopy of the explosive taggant 2,3-dimethyl-2,3- dinitrobutane",
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.",
author = "Witko, {Ewelina M.} and Korter, {Timothy Michael}",
year = "2012",
month = "6",
day = "28",
doi = "10.1021/jp302487t",
language = "English (US)",
volume = "116",
pages = "6879--6884",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "25",

}

TY - JOUR

T1 - Terahertz spectroscopy of the explosive taggant 2,3-dimethyl-2,3- dinitrobutane

AU - Witko, Ewelina M.

AU - Korter, Timothy Michael

PY - 2012/6/28

Y1 - 2012/6/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84862892809&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84862892809&partnerID=8YFLogxK

U2 - 10.1021/jp302487t

DO - 10.1021/jp302487t

M3 - Article

C2 - 22646742

AN - SCOPUS:84862892809

VL - 116

SP - 6879

EP - 6884

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 25

ER -