Interaction of an α‐Particle with TATB

Türker, Lemi; Varis, Serhat

doi:10.1002/zaac.201400104

Cited by 3 publications

(4 citation statements)

References 21 publications

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“…In addition to radical cations, extreme conditions with high ionic temperatures and carrier densities may produce multiply charged cations. , The potential contributions of dications of the explosives 1,1-diamino-2,2-dinitroethene (FOX-7) and triaminotrinitrobenzene (TATB) to their ballistic properties have recently been investigated with density functional theory (DFT) simulations. , A recent investigation of the explosive trinitrotoluene (TNT) exposed to intense femtosecond laser pulses found evidence of multiply charged TNT cation formation based on observed Coulomb explosion that forms NO + and NO 2 + fragments . More broadly, multiply charged organic cations are of interest because they challenge traditional notions of chemical bonding, contribute to chemical reactions in the interstellar medium and ionosphere, and can play a role in biological radiation damage .…”

Section: Introductionmentioning

confidence: 99%

Dissociation of Singly and Multiply Charged Nitromethane Cations: Femtosecond Laser Mass Spectrometry and Theoretical Modeling

et al. 2020

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Dissociation pathways of singly-and multiply charged gas-phase nitromethane cations were investigated with strong-field laser photoionization mass spectrometry and density functional theory computations. There are multiple isomers of the singly charged nitromethane radical cation, several of which can be accessed by rearrangement of the parent CH 3 −NO 2 structure with low energy barriers. While direct cleavage of the C−N bond from the parent nitromethane cation produces NO 2 + and CH 3 + , rearrangement prior to dissociation accounts for fragmentation products including NO + , CH 2 OH + , and CH 2 NO + . Extensive Coulomb explosion in fragment ions observed at high laser intensity indicates that rapid dissociation of multiply charged nitromethane cations produces additional species such as CH 2 + , H + , and NO 2 2+ . On the basis of analysis of Coulomb explosion in the mass spectral signals and pathway calculations, sufficiently intense laser fields can remove four or more electrons from nitromethane.

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Section: Introductionmentioning

confidence: 99%

Dissociation of Singly and Multiply Charged Nitromethane Cations: Femtosecond Laser Mass Spectrometry and Theoretical Modeling

et al. 2020

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“… 54 To our knowledge, no intact dication has previously been reported experimentally in any nitro-organic energetic molecule or model system, although the TATB dication has been considered in DFT calculations. 55 We note that Coulomb explosion is visible in the NO + and NO 2 + ion signals in Figure 3 , arising from dissociation of multiply charged ONA species. ONA, however, is less stable than aniline, which is observed as an intact trication under similar ionization conditions.…”

Section: Resultsmentioning

confidence: 83%

“…In contrast, the related nitroaromatic cations exhibit significantly higher fragment yields with yields of individual fragment ions being ∼50–100% of the parent ion yield under similar ionization conditions. − Moreover, the stability of intact ONA 2+ contrasts with the para -nitrotoluene dication, which undergoes Coulomb explosion to form NO 2 + and C 7 H 7 + within 200 fs . To our knowledge, no intact dication has previously been reported experimentally in any nitro-organic energetic molecule or model system, although the TATB dication has been considered in DFT calculations . We note that Coulomb explosion is visible in the NO + and NO 2 + ion signals in Figure , arising from dissociation of multiply charged ONA species.…”

Section: Resultsmentioning

confidence: 86%

Photodissociation Dynamics of the Highly Stable ortho-Nitroaniline Cation

López Peña,

Shusterman,

Dalkiewicz

et al. 2024

J. Phys. Chem. A

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0rtho-Nitroaniline (ONA) is a model for the insensitive high explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) that shares strong hydrogen bonding character between adjacent nitro and amino groups. This work reports femtosecond time-resolved mass spectrometry (FTRMS) measurements and theoretical calculations that explain the high stability of the ONA cation compared with related nitroaromatic molecules. Ab initio calculations found that the lowest-lying electronic excited state of the ONA cation, D 1 , lies more than 2 eV above the ground state, and the energetic barriers to rearrangement and dissociation reactions exceed this D 1 energy. These theoretical results were confirmed by FTRMS pump−probe measurements showing that (1) fragment ions represented less than 30% of the total ion yield when a 10 14 W cm −2 , 1300 nm, 20 fs pump pulse was used to ionize ONA; and (2) 3.1 eV (400 nm) photons were required to induce dissociation of the ONA cation. Stronger coupling between the ground D 0 and excited D 4 states of the ONA cation at the geometry of neutral ONA resulted in a transient enhancement of fragment ion yields at <300 fs pump−probe delay times, prior to relaxation of the ONA cation to its optimal geometry.

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“…Quite recently, Türker and Varıs ¸have discovered that α-particle disturbs an insensitive explosive molecule, trinitrotriamminobenzene (TATB), causing increased detonation velocity and performance (becoming sensitive). [46] However, the perturbation effect of α-particle on TEX is very drastic and causes bond cleavage. Maybe such degradation of TEX is exploited for synthetic purposes to obtain new compounds.…”

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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Interaction of an α‐Particle with TATB

Abstract: Abstract. Interaction of an alpha particle with triaminotrinitrobenzene (TATB) which is an insensitive explosive has been investigated by density functional calculations. It has been found that α-particles interact with TATB disturbing its planar geometry. As a result, the C-NO 2

Cited by 3 publications

References 21 publications

Dissociation of Singly and Multiply Charged Nitromethane Cations: Femtosecond Laser Mass Spectrometry and Theoretical Modeling

Dissociation of Singly and Multiply Charged Nitromethane Cations: Femtosecond Laser Mass Spectrometry and Theoretical Modeling

Photodissociation Dynamics of the Highly Stable ortho-Nitroaniline Cation

Destructive Effect of an α‐Particle on TEX

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