Computational studies on nitratoethylnitramine (NENA), its tautomers and charged forms

Türker, Lemi; Atalar, Taner

doi:10.1016/j.jhazmat.2008.05.023

Cited by 12 publications

(4 citation statements)

References 24 publications

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“…Likewise, all computed angles compare favorably with previously reported data [20,23,32,33], with average deviations of less than 1 degree. NG and other similar molecules have been previously studied utilizing DFT methods, primarily with the B3LYP functional [13,20,22,23,[34][35][36][37][38][39]. However, the M06 family of functionals used in the present study have been shown to outperform B3LYP in predictions of both structures and energetics of small organics [40] as well as systems with significant dispersion interactions and hydrogen bonding [41].…”

Section: Resultsmentioning

confidence: 92%

Structures and Binding Energies of Nitrate Plasticizers DEGDN, TEGDN, and Nitroglycerine

Buszek

Soto

Dailey

et al. 2017

Propellants Explo Pyrotec

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The interactions between nitrate plasticizer ingredients nitroglycerine, diethylene glycol dinitrate (DEGDN), and triethylene glycol dinitrate (TEGDN) have been investigated theoretically and experimentally. Density functional theory (DFT) and second order perturbation theory (MP2) calculations show that intermolecular N−O electrostatic interactions and hydrogen bonding between alkyl hydrogens and oxygen atoms govern the dimer structures, which have predicted binding energies ranging from 20.6 to 39.3 kJ mol−1. Vibrational frequencies observed in the nitrate band fingerprint region of the infrared spectra are in good agreement with the DFT scaled harmonic frequencies. The relative volatility observed in thermal gravimetric analysis (TGA) measurements of the pure ingredients and their 1 : 1 mixtures show reasonable correlation with the DFT dimer binding energies. The similarity in the dimer binding energies of all three plasticizers suggest that their mixtures should be uniformly miscible.

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Section: Resultsmentioning

confidence: 92%

Structures and Binding Energies of Nitrate Plasticizers DEGDN, TEGDN, and Nitroglycerine

Buszek

Soto

Dailey

et al. 2017

Propellants Explo Pyrotec

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“…Finally, the physical properties of all of the synthesized molecules (1a-6a) were analyzed theoretically using density functional theory (DFT) from the Gaussian 09 [14] suite. We have computed the optimized stable [15] structures of these molecules, their energies, thermal properties (heat of formation) [16][17][18][19], bond dissociation energies and spectroscopic properties such as IR and NMR. These theoretical values were compared with the experimental results and were found to be in very…”

Section: -6 1a-6amentioning

confidence: 99%

Design and Evaluation of the Thermal Properties of Di-, Tri- and Tetra-Azido-Esters

Kumar¹,

Kumar²,

Yamajala³

et al. 2017

Cent. Eur. J. Energ. Mater.

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A group of polycyclic and aliphatic azido-esters (as energetic plasticizers) have been synthesized by simple synthetic routes and their molecular structures were confirmed by spectroscopic techniques. In addition, their thermal and rheological properties have been determined utilizing DSC, TGA, viscosity, and contact angle. Computational studies of these plasticizers have been performed by means of DFT (B3LYP/6-31G*) to estimate possible stable structures, energies, heat of formation, bond dissociation energies, IR and NMR spectra etc. Their compatibility with glycidyl azide polymer (GAP) binder was studied to explore their applicability in propellants. All of these molecules are novel and have been synthesized with the possibility of scale up.

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“…[16,17] In the literature there exist various studies about the charged forms of energetic materials. [20][21][22][23][24][25][26][27] The effect of static electricity on explosive materials was discussed. [26,27] Explosives of classical type and α-particles might come into interaction in some nuclear or space applications.…”

Section: Introductionmentioning

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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Computational studies on nitratoethylnitramine (NENA), its tautomers and charged forms

Cited by 12 publications

References 24 publications

Structures and Binding Energies of Nitrate Plasticizers DEGDN, TEGDN, and Nitroglycerine

Structures and Binding Energies of Nitrate Plasticizers DEGDN, TEGDN, and Nitroglycerine

Design and Evaluation of the Thermal Properties of Di-, Tri- and Tetra-Azido-Esters

Destructive Effect of an α‐Particle on TEX

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