TEX: The New Insensitive High Explosive

Talwar, M. B.; Nair, J. K.; Palaiah, R. S.; Mukundan, T.; Singh, Haridwar

doi:10.14429/dsj.52.2160

Cited by 16 publications

(10 citation statements)

References 1 publication

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“…We could gather h 50 values in centimeter measured with two similar approaches: five (TNCB, TNTriCB, CL20, DINGU, and TNAZ) out of the six molecules were obtained using the ERL Type 12 tooling with 2.5 kg impact hammer protocol . The TEX molecule, which was not included in the training group (see below), had its h 50 value also measured by a drop test using similar determination parameters . We expect that this approach minimizes the inconsistency of the used h 50 values hence their analysis with our mathematical models.…”

Section: Theoretical and Computational Methodsmentioning

confidence: 99%

On the molecular origin of the sensitivity to impact of cyclic nitramines

Oliveira

Borges

2018

Int J of Quantum Chemistry

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Nitramine explosives can combine relative insensitivity to initiation and great energy content. In this work, based on a previous approach developed for nitroaromatic explosives, we propose four mathematical models to correlate impact sensitivity, given by the h50 value, to molecular charge properties. Fourteen cyclic nitramines were studied using Density Functional Theory (DFT). Six molecules of the set have measured h50 values, which were used to evaluate the sensitivity models. Converged DFT charge densities of the molecules were partitioned and analyzed according to the distributed multipole analysis (DMA) atom‐centered method. The sensitivity models were based on the DMA electric multipole values. The electron withdrawing role of the nitro group and the strong polarization of the charges of the nitrogen atom in the amine group were clearly identified. The influence of the electronic properties on the sensitivity of the explosives was characterized by including in the sensitivity models the charge values of the nitro or the nitramine groups and electron delocalization, the latter quantified by the DMA quadrupole values of the ring atoms. Inclusion of electron delocalization effects can improve the prediction of h50 values for two out of the five strained‐ring nitramines in the set. The charge values of the nitramine groups are the most important molecular property affecting the impact sensitivity. The h50 values of eight nitramine explosives of the set not available experimentally were computed.

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Section: Theoretical and Computational Methodsmentioning

confidence: 99%

On the molecular origin of the sensitivity to impact of cyclic nitramines

Oliveira

Borges

2018

Int J of Quantum Chemistry

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“…Also one should note that He@TEX possesses positive heat of formation value (endothermic structure) in contrast to the others which are exothermic (Table ). The experimental value for TEX is –445.17 kJ · mol –1 (–106.5 kcal · mol –1 ) . Note that PM3 calculations predicts TEX to be more exothermic than the experiment, while the other level of calculations estimate less.…”

Section: Resultsmentioning

confidence: 86%

On the Possibility of Endohedrally Helium‐doped TEX – A DFT Treatment

Türker

2018

Zeitschrift anorg allge chemie

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TEX is a caged, nitramine type explosive material. To envisage the response of its bonds against stretching, an inert atom, helium, is doped into interior cavity of TEX molecule. Density functional theory at the level of B3LYP/6-31++G(d,p) was employed to investigate some physicochemical and quantum chemical properties of the * Dr. L. Türker quires positive charge, meaning that positive potential field inside the cavity of TEX is able to strip one electron off from helium electronic configuration.

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“…The experimental IR spectra of TEX show N–NO 2 vibrations at 1594 and 1394 cm –1 . The C–O–C and C–H stretching occurs at 1022 and 3052 cm –1 , respectively 44. The calculated IR spectra (B3LYP/6‐31++G(d,p)) of TEX, TEX +2 , and the composite system are shown in Figure 6.…”

Section: Resultsmentioning

confidence: 99%

Destructive Effect of an α‐Particle on TEX

Türker

2014

Zeitschrift anorg allge chemie

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By computational studies it was found that interaction of an α-particle with TEX (an explosive molecule having a cage structure) disturbs the molecular skeleton dramatically. As the α-particle exerts its positive electrostatic field, the C-C bond between the dioxalane * Prof. Dr. L. Türker 2025 rings present in TEX breaks down forming the dication of TEX. The calculation were done within the constraints of the density functional theory at the level of B3LYP using various bases sets, mainly 6-31++G(d,p).

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TEX: The New Insensitive High Explosive

Cited by 16 publications

References 1 publication

On the molecular origin of the sensitivity to impact of cyclic nitramines

On the molecular origin of the sensitivity to impact of cyclic nitramines

On the Possibility of Endohedrally Helium‐doped TEX – A DFT Treatment

Destructive Effect of an α‐Particle on TEX

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