Infrared absorption of explosive molecule vapors

Janni, James A.; Gilbert, B.; Field, Robert W.; Steinfeld, J. I.

doi:10.1016/s1386-1425(97)00053-x

Cited by 73 publications

(37 citation statements)

References 24 publications

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“…26 " 28 Analysis of explosives in the vapor phase has been performed using long-pass cells. 29 Films of nitrocellulose have also been analyzed. 30 In general, these studies have focused on comparing measured spectra with calculated spectra, and on measuring changes in explosives and explosive formulations after aging.…”

Section: Transmission Ft-ir Spectroscopymentioning

confidence: 99%

“…30 In general, these studies have focused on comparing measured spectra with calculated spectra, and on measuring changes in explosives and explosive formulations after aging. In Janni et al 29 vapor phase spectra of some molecular explosives (RDX, PETN, TNT) were measured to help determine if infrared techniques could be used for trace detection. As noted in Janni et al 29 and examined in more detail in Henderson etal., 3 detecting vapor from solid molecular explosives is made even more difficult by the affinity of the vapors to many surfaces.…”

Section: Transmission Ft-ir Spectroscopymentioning

confidence: 99%

“…Ab initio calculations of vibrational spectra have been performed using several different density functional theory codes including: B3LYP and MP2/6-311G**, 26 and HF, BP86, B3P86, and B3LYP for NTO; 27 94HF/6-31G for TNT; 29 Gaussian 92 for methyl nitrate and derivatives; 44 Gaussian 94, B3LYP/6-311G for di-and trinitromethane and their isotopomers; 45 restricted HF, B3LYP/6-31G** and …”

Section: Theoretical Calculationsmentioning

confidence: 99%

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Applications of Vibrational Spectroscopy in the Study of Explosives

McNesby

Pesce‐Rodriguez

2001

Handbook of Vibrational Spectroscopy

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The sections in this article are Introduction Background on Explosives Materials Handling Vibrational Spectroscopy Applications Methods – Non‐Thermal Techniques Transmission FT ‐ IR Spectroscopy Attenuated Total Reflection ( ATR ) Infrared Microscopy FT ‐ IR Photoacoustic Spectroscopy Diffuse Reflection FT ‐ IR Spectroscopy Surface‐Enhanced Infrared and Surface‐Enhanced R aman Spectroscopy Grazing Angle Reflection/Absorption FT ‐ IR Spectroscopy Theoretical Calculations R aman Spectroscopy Methods – Thermal Techniques Rapid‐Scan FT ‐ IR Spectroscopy DAC / GAC – Microspectroscopy Transmission FT ‐ IR Spectroscopy of Thin Films High Temperature FT ‐ IR Spectroscopy Low Temperature FT ‐ IR Emission FT ‐ IR Spectroscopy R aman Spectroscopy Conclusion Acknowledgments

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Section: Transmission Ft-ir Spectroscopymentioning

confidence: 99%

Section: Transmission Ft-ir Spectroscopymentioning

confidence: 99%

Section: Theoretical Calculationsmentioning

confidence: 99%

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Applications of Vibrational Spectroscopy in the Study of Explosives

McNesby

Pesce‐Rodriguez

2001

Handbook of Vibrational Spectroscopy

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“…These compounds have relatively high energy and good thermal stability and thus have been extensively studied [1][2][3][4][5][6][7]. In a previous paper, we reported the synthesis and properties of a new member of this kind of compound, trinitro-p-xylene (TPX) [8], which is more stable but less energetic than TNT.…”

Section: Introductionmentioning

confidence: 99%

Preparation, characterization, and the molecular structure of 2,4,6-trinitro-mesitylene

Liu

Zhang

et al. 2006

Struct Chem

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We reported in this study the synthesis, culture of crystal, and single-crystal X-ray crystallography of the 2,4,6-trinitro-trimethylbenzene (TNTM) compound. We found the crystal belongs to the Triclinic system with space group P-1. The compound was also characterized by FT-IR, 1 H NMR, and MS spectroscopy techniques. Density functional theory (DFT) B3LYP was employed to optimize structure and calculate frequencies of TNTM. The calculated geometrical parameters are close to the corresponding experimental ones. The thermal decomposition of TNTM was investigated by DSC and TG-DTG methods at heating rate 10 • C/min. The results indicate that TNTM has high heat-resistant ability. 1

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“…No. 118-96-7), is one of the well-known 1 and widely used explosive materials and has been extensively studied [1][2][3][4][5][6][7][8][9][10]. Xylene (dimethylbenzene, CAS.…”

Section: Introductionmentioning

confidence: 99%

Preparation, Structural Characterization and the Molecular Structure of 2,3,5-Trinitro-p-xylene

Liu

Zhang

et al. 2005

Struct Chem

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2,3,5-trinitro-p-xylene (TPX) is synthesized by nitration of p-xylene in mixed acid of nitric and sulfuric acid. Single crystal of TPX is cultured from DMF solution using a slow cooling method. The compound is characterized by FT-IR, 1 H NMR and MS techniques. The crystal structure is determined by X-ray 4 single-crystal diffraction analysis. The crystal belongs to the monoclinic system with space group P n . Its unit cell parameters are as follows: a = 0.8271 (2), b = 0.6011(1), c = 1.0487(2) nm, β = 105.42(2) • , V = 0.50263(2) nm 3 , D c = 1.593 g/cm 3 , Z = 2, F (0 0 0) = 248. The molecular structures of TPX have been calculated at the B3LYP/6-31G * * and B3LYP/6-311G * * levels of theory, and its frequencies analysis have also been accomplished at the same level of theory. The thermal decomposition process of the compound was studied using DSC and TG-DTG techniques. The predicted nitro group vibrations with B3LYP/6-311G * * calculation considerably agree with the observed frequencies. The calculated results propose that the structural parameters from the theory are close to those of the crystal structure from the experiments.

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Infrared absorption of explosive molecule vapors

Cited by 73 publications

References 24 publications

Applications of Vibrational Spectroscopy in the Study of Explosives

Applications of Vibrational Spectroscopy in the Study of Explosives

Preparation, characterization, and the molecular structure of 2,4,6-trinitro-mesitylene

Preparation, Structural Characterization and the Molecular Structure of 2,3,5-Trinitro-p-xylene

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