Charge Density Distribution, Electrostatic Properties, and Impact Sensitivity of the High Energetic Molecule TNB: A Theoretical Charge Density Study

Stephen, A. David; Kumaradhas, Poomani; Pawar, Rani P.

doi:10.1002/prep.201000073

Cited by 13 publications

(10 citation statements)

References 26 publications

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“…This electrostatic information paves the way to predict the reaction surface of the molecule. These kinds of electronegative regions are found in the reported structures [5][6][7][8] (Fig. 6).…”

Section: Impact Sensitivitymentioning

confidence: 86%

“…The sensitivity of an energetic material to external stimuli is also one of the key properties of energetic materials and its potential application is the handling safety [9,10]. Recent report says that, some extent, the sensitivity of the energetic materials is related to the bond topological and electrostatic properties of the material [5][6][7][8]. Hence, to understand the sensitivity of the energetic materials, it is essential to determine the relationship between the above properties of energetic material and their sensitivities for impact, shock, and heat.…”

Section: Introductionmentioning

confidence: 98%

“…The bond topological characterization of charge density analysis allows to understand the bond strength (strong and weak) of the molecule. Our recent studies on various energetic molecules explore the weakest bonds of the molecule from the bond topological characterization [5][6][7][8]. The sensitivity of an energetic material to external stimuli is also one of the key properties of energetic materials and its potential application is the handling safety [9,10].…”

Section: Introductionmentioning

confidence: 99%

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A theoretical charge density study on nitrogen-rich 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI) energetic molecule

et al. 2011

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The bond topological and electrostatic properties of nitrogen-rich 4,4 0 ,5,5 0 -tetranitro-2,2 0 -bi-1H-imidazole (TNBI) energetic molecule have been calculated from the DFT method with the basis set 6-311G** and the AIM theory. The optimized geometry of this molecule is almost matched with the experimental geometric parameters. The electron density at the bond critical point and the Laplacian of electron density of C-NO 2 bonds are not equal, one of them is much weaker than the other. Similar trend exists in the C-N bonds of the imidazole ring of the molecule. The ratio of the bond dissociation energy (BDE) of the weakest bond to the molecular total energy exhibits nearly a linear correlation with the impact sensitivity; its h 50 % value is *32.01 cm. The electrostatic potential around both the nitro groups are found unequal; the NO 2 group of weakest C-NO 2 bond exhibits an extended electronegative region.

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Section: Impact Sensitivitymentioning

confidence: 86%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

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A theoretical charge density study on nitrogen-rich 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI) energetic molecule

et al. 2011

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“…the same values may be assigned to C-N bonds in nitrobenzene (NB) and dinitrobenzene (DNB) which only differs in the number of nitro groups from TNB. On the other hand, the trend in the change of Laplacian of bond electron densities for all bonds in TNB molecule was drastically decreased in three C-NO2 bond regions (17). That situation indicates another realistic bond sensitivity in the molecule, whereas the other bonds does not exhibit this kind of relationship (In the present work, this sensitive bonds will be called as soft interactions).…”

Section: Introductionmentioning

confidence: 86%

On the Systematics of Mass Spectrometry: A New Graph-Theoretical Method

Sütay

2016

Journal of the Turkish Chemical Society, Section A: Chemistry

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Abstract:The systematic background of mass spectrometry (MS) was established by using the Valency Interaction Formula theory in an efficient manner. A new graph theoretical method was developed as a pure quantum mechanical survey and applied on a variety of molecules and assemblies to elucidate the quantum mechanical systematics behind mass spectrometry. The topological indexes and graph theoretical methods in chemistry and physics as the striking features of this new method were applied onto the mass spectra of several molecules and assemblies due to the insufficiencies of the obsolete fragmentation procedures. These fundamental topological indexes were determined to make quick deductions pictorially on the mass spectra of molecules. The major fragmentation pathways for several molecules, as the striking features of Mass Spectometry, were examined in a pure theoretical way and a priori decomposition products were predicted. The systematic theory was provided in the light of our examination and a great deal of qualitative information was obtained just by knowing which interactions are soft among the others. The results are of general validity in comparison with the experimental data.

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“…In the recent years, energetic materials are widely applied to mankind, for example in civil and military field, due to its energy content and power [1][2][3][4][5]. In particular, high energy density molecules (HEDMs) perform a significant role in advanced conventional weapons, rocket propellants and in industrial applications [4][5][6][7][8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Novel Nitrogen‐Rich Tetrazine‐Based High Energy Density Molecules: Molecular Design and Computational Studies

Sarkar

Baishya

Mahendhiran

et al. 2017

Propellants Explo Pyrotec

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The molecular structure, thermal stability, detonation properties and impact sensitivity of nitrogen-rich tetrazine-based designed high energy density molecules are examined. The effective stability of the designed molecules in terms of electronic structure, thermal excitation, photoexcitation and in presence of water are predicted. The topography of the excited and ground state (S 1 and S 0 ) of those molecules along the CÀNO 2 bond dissociation coordinate are studied. The existence of the double minima at the S 1 state and the S 1 -S 0 intersection produces a probabilistic path for molecules B1, B2 and A1, to revert back to their respective S 0 state from the S 1 state via both radiative and non-radiative deactivation mechanism. The energy content (in terms of heats of formation), detonation velocities and detonation pressure of tetrazine-based molecules are measured. Interestingly, the thermal stability of these designed molecules is higher than the two well-known high energy density molecules: RDX and HMX. The detonation velocities and the detonation pressure of these molecules are higher than RDX, however, are lower than HMX. In addition, the safety, reliability and stability of these high energy density molecules have been measured by formulating semi-empirical equations of impact sensitivity based on linear and multiple linear regression method and the present study is ended with the discussion of most probable synthetic routes to the designed molecules.

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Charge Density Distribution, Electrostatic Properties, and Impact Sensitivity of the High Energetic Molecule TNB: A Theoretical Charge Density Study

Cited by 13 publications

References 26 publications

A theoretical charge density study on nitrogen-rich 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI) energetic molecule

A theoretical charge density study on nitrogen-rich 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI) energetic molecule

On the Systematics of Mass Spectrometry: A New Graph-Theoretical Method

Novel Nitrogen‐Rich Tetrazine‐Based High Energy Density Molecules: Molecular Design and Computational Studies

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