Vibrational properties of molecule and crystal of TATB: A comparative density functional study

Liu, Hong; Zhao, Jijun; Ji, Guang-Fu; Wei, Dong‐Qing; Gong, Zizheng

doi:10.1016/j.physleta.2006.04.096

Cited by 51 publications

(22 citation statements)

References 29 publications

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“…The assignments made by Liu et al [20] agree more closely with experimental data. Kolb and Rizzo [21] used the same structure in their evaluation of thermal expansion of TATB crystal.…”

Section: Structuresupporting

confidence: 75%

See 1 more Smart Citation

2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) and TATB-based formulations—A review

Boddu

Viswanath

Ghosh

et al. 2010

Journal of Hazardous Materials

176

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“…The assignments made by Liu et al [20] agree more closely with experimental data. Kolb and Rizzo [21] used the same structure in their evaluation of thermal expansion of TATB crystal.…”

Section: Structuresupporting

confidence: 75%

“…Except for the weak bands, all other bands have been verified in the experimental spectrum. A more detailed assignment of vibrational frequencies has been carried out by Liu et al [20]. The simulated infrared spectra agree well with the experimental data shown in Fig.…”

Section: Structuresupporting

confidence: 74%

2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) and TATB-based formulations—A review

Boddu

Viswanath

Ghosh

et al. 2010

Journal of Hazardous Materials

176

View full text Add to dashboard Cite

“…The IR features of TATB have been assigned in previous studies [30–33], and the thermal decomposition of TATB has been monitored in situ [24, 34]. In the decomposition studies, NH 2 (asymmetric) at 3320 cm −1 , NH 2 (symmetric) at 3220 cm −1 , phenyl at 1450 cm −1 , C‐NH 2 (stretching) at 1320 cm −1 , C‐NO 2 (stretching) at 1230 cm −1 , phenyl at 1030 cm −1 , NO 2 (deformation) at 783 cm −1 and 730 cm −1 were monitored for evidence of reaction.…”

Section: Discussionmentioning

confidence: 99%

LX‐17 Thermal Decomposition‐Characterization of Solid Residues from Cook‐Off in a Small‐Scale Vessel Under Confinement

Reynolds

Muetterties

Nelson

et al. 2021

Propellants Explo Pyrotec

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Concerns surround whether insensitive (or any) energetic materials are more dangerous to handle when exposed to abnormal thermal environments. This study characterizes the residual material remaining after LX‐17 (92.5 % 1,3,5‐triamino 2,4,6‐trinitro benzene (TATB) and 7.5 % Kel‐F) is exposed to various thermal environments in a sealed small‐scale vessel cook‐off test reactor (heated at 0.1 to 100 °C/min until the reactor opened at 3000 psi (20.7 MPa)). Previous work has shown no additional sensitivity of these residues as evaluated by small‐scale safety analysis, but characterization on the molecular scale indicates the TATB is transformed to more reactive compounds as well as the residue could be precursors to toxic gases. The solids and chars were characterized by various analytical methods. Heat‐flow measurements indicated exothermic release is due to a mixture of residual TATB and related decomposition products (which may be more energetic). The N/C and O/N ratios indicated a material much more degraded than TATB. Primarily, the solids were a network of amorphous C inter‐dispersed with N and O. Types of bonding include C−C, C−N, N−H, N−C, N=C, N≡C, C−O=, and −OH. Solvent extracts of the solids showed TATB decomposition intermediates benzo‐furazans and benzo‐furoxans, substituted TATB (mono‐nitroso, hydroxyl, and chlorinated) along with several unidentified smaller molecules. These results indicate thermal treatment produces an amorphous carbon residue with heteroatoms incorporated through differing functionality, varying depending upon the thermal severity of exposure. These structures also could further decompose producing toxic light gases (such as cyanide).

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“…Previous molecular crystal studies have evidenced that the frequencies of the intra-molecular vibrational modes weakly depend on the crystalline environment in the absence of strong inter-molecular interaction. This assumption is widely used in discussing the vibrational states of the molecular crystals [28][29][30][31].…”

Section: Methodological Part Calculation Detailsmentioning

confidence: 99%

DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin

et al. 2022

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This paper discusses the applicability of optical and vibrational spectroscopies for the identification and characterization of the T-2 mycotoxin. Vibrational states and electronic structure of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical approach. A numerical experiment aimed at comparing the predicted structural, vibrational and electronic properties of the T-2 toxin with analogous characteristics of the structurally similar 3-deacetylcalonectrin is performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxin are determined. It is shown that theoretical studies of the structure and spectroscopic features of trichothecene molecules facilitate the development of methods for the detection and characterization of the metabolites.

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Vibrational properties of molecule and crystal of TATB: A comparative density functional study

Cited by 51 publications

References 29 publications

2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) and TATB-based formulations—A review

2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) and TATB-based formulations—A review

LX‐17 Thermal Decomposition‐Characterization of Solid Residues from Cook‐Off in a Small‐Scale Vessel Under Confinement

DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin

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