Journal ArticleDOI
Quantum Chemical Studies on Energetic Azo-Bridged Azoles
Reads0
Chats0
TLDR
Azo-bridged azole derivatives were designed and investigated in order to find comprehensive relationship between the structure and performance of nitrogen-rich energetic compounds as mentioned in this paper, where density functional theory was used to predict the optimized structures, heat of formation, and detonation properties.Abstract:
Azo-bridged azole derivatives were designed and investigated in order to find comprehensive relationship between the structure and performance of nitrogen-rich energetic compounds. Density functional theory (DFT) was used to predict the optimized structures, heat of formation, and detonation properties. Introduction of the azido group greatly enhances the heat of formation of these derivatives due to the high energy contribution from the -N3 group. The crystal density was predicted by using the DREIDING force field. The nitroazoles show higher densities than amino and azido derivatives and hence better detonation performance. Thermal stability was analyzed using bond dissociation energies of C-NO2, C-NH2, and C-N3 bonds. Nucleus-independent chemical shifts (NICS) were calculated at the ring centers to find the stability via aromaticity. The sensitivity of the designed compounds were predicted on the basis of band gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital. T...read more
Citations
More filters
Journal ArticleDOI
Azo-linked high-nitrogen energetic materials
TL;DR: In this article, the most recent developments in azo-linked heteroaromatic (imidazole, pyrazole, triazole and triazine, tetrazine and oxadiazole) high-nitrogen energetic materials and their salts are discussed.
Journal ArticleDOI
Aminonitro Groups Surrounding a Fused Pyrazolotriazine Ring: A Superior Thermally Stable and Insensitive Energetic Material
TL;DR: In this article, selective diazotization of 3,5-diamino-4-nitropyrazole (1) with tert tert tertiary tertiary poly(n) poly(1) is described.
Journal ArticleDOI
Syntheses and Promising Properties of Dense Energetic 5,5'-Dinitramino-3,3'-azo-1,2,4-oxadiazole and Its Salts
TL;DR: The energetic performance from the calculated heats of formation and experimental densities indicates that many of the nitrogen-rich salts prepared have potential applications as energetic materials.
Journal ArticleDOI
A Practical Anodic Oxidation of Aminofurazans to Azofurazans: an environmentally friendly route
Aleksei B. Sheremetev,B. V. Lyalin,Andrei M. Kozeev,Nadezhda V. Palysaeva,Marina I. Struchkova,Kyrill Yu. Suponitsky +5 more
TL;DR: Nickel oxyhydroxide, NiOOH, anode has been shown to be an effective tool for the oxidation of aminofurazans to azofuranazans in ca. 1% aqueous alkali at room temperature.
Journal ArticleDOI
An advanced and applicable heat-resistant explosive through controllable regiochemical modulation
TL;DR: In this article, the synthesis and properties of an advanced heat-resistant explosive 5,5′-bis(3,5-dinitro-1H-pyrazol-4-yl)-1H,1′H-3,3′-bi(1,2,4-triazole) (BDBT-2) were presented.
References
More filters
Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
DREIDING: A generic force field for molecular simulations
TL;DR: The DREIDING force field as discussed by the authors uses general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants or geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms.
Journal ArticleDOI
Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe
Paul von Ragué Schleyer,Christoph Maerker,Alk Dransfeld,Haijun Jiao,Nicolaas J. R. van Eikema Hommes +4 more
TL;DR: The use of absolute magnetic shieldings, computed at ring centers with available quantum mechanics programs, are proposed as a new aromaticity/antiaromaticity criterion to establish NICS as an effective aromaticity criterion.
Journal ArticleDOI
6-31G* basis set for third-row atoms
TL;DR: Medium basis sets based upon contractions of Gaussian primitives are developed for the third‐row elements Ga through Kr, and good agreement with bond lengths and angles for representative vapor‐phase metal complexes is shown.