Towards improving the characteristics of high-energy pyrazines and their N-oxides.

Context: Based on the methods of quantum chemistry and atom-atom potentials, the molecular and crystal structure of a number of high-energy pyrazines was modeled: unsubstituted diazines, as well as fully nitrated 1,4-diazabenzenes, their oxides and polymorphs. The enthalpies of formation, densities of molecular crystals, and some performance characteristics of these compounds were determined. The parameters of decomposition of substances were estimated.

Substituted tetrazoles with -oxide moiety: critical assessment of thermochemical properties.

Modeling of the structure of molecules and simulation of crystal structure followed by the calculation of the enthalpies of formation for 21 salts of three high-energy tetrazole 1-oxides: 5-nitro-1-hydroxy-1-tetrazole 1a-1g, 5-trinitromethyl-1-hydroxy-1-tetrazole 2a-2g and 6-amino-3-(1-hydroxy-1-tetrazol-5-yl)-1,2,4,5-tetrazine 1,5-dioxide 3a-3g was performed. The methods of quantum chemistry and the method of atom-atom potentials were used. Structural search for optimal crystal packings was carried out in 11 most common space symmetry groups.

Is everything correct? The formation enthalpy estimation and data revision of nitrate and perchlorate salts.

Context:   In modern searches for the structure of high-energy-density compounds with high operational, detonation, and physicochemical characteristics, a special place belongs to salts, which have a number of significant advantages over neutral compounds. The development of this area of HEDM is hampered by the lack of effective calculation schemes for estimating the enthalpy of formation DH of salts, as a key parameter in assessing the prospects for their use. Based on the author's method (MICCM), which is superior in accuracy to currently available calculation methods, the enthalpies of formation of various salts of nitrates and perchlorates for a promising class of high-energy amino-1,2,4-triazoles are calculated and the accuracy of calculations is estimated by other methods.

Novel family of nitrogen-rich energetic (1,2,4-triazolyl) furoxan salts with balanced performance.

Nitrogen-rich energetic materials comprised of a combination of several heterocyclic subunits retain their leading position in the field of materials science. In this regard, a preparation of novel high-energy materials with balanced set of physicochemical properties is highly desired. Herein, we report the synthesis of a new series of energetic salts incorporating a (1,2,4-triazolyl) furoxan core and complete evaluation of their energetic properties.

New Method for Predicting the Enthalpy of Salt Formation.

A new efficient method for calculating the enthalpies of salt formation is proposed. The method is based on a fundamentally new cocrystal model, consisting of a mixture of cations and anions and a "quasi-salt" of neutral components, in fact, of the salt itself, and the enthalpy of formation is calculated as the average value between the enthalpies of formation of these two structural components. Unlike correlation and additive schemes, this method is based on the construction of a real physical model of a salt crystal, for which the molecular geometry of the ions and neutral salt components is preliminarily optimized by quantum chemistry methods.

Di- and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics.

Simulation of crystal structures of series 1(2)-R-1(2)H-[1,2,3]triazolo[4,5-e][1,2,3,4]tetrazine 5,7-dioxides, 1,5,7-trioxides, 4,6-dioxides and 3,4,6-trioxides was carried out using an original technique based on the method of atom-atom potentials and quantum chemistry. The effect of the position of the substituent in the triazole ring on the change in the crystal structures of these compounds and their thermochemical characteristics was studied for the first time. For some of synthesized compounds, thermochemical characteristics were investigated and differential scanning calorimetry curves were obtained.

Design and Synthesis of Nitrogen-Rich Azo-Bridged Furoxanylazoles as High-Performance Energetic Materials.

A series of novel energetic materials comprising of azo-bridged furoxanylazoles enriched with energetic functionalities was designed and synthesized. These high-energy materials were thoroughly characterized by IR and multinuclear NMR ( H, C, N) spectroscopy, high-resolution mass spectrometry, elemental analysis, and differential scanning calorimetry (DSC). The molecular structures of representative amino and azo oxadiazole assemblies were additionally confirmed by single-crystal X-ray diffraction and X-ray powder diffraction.

Nitrodiaziridines: Unattainable yet, but Desired Energetic Materials.

Using quantum chemical methods and the original technique based on atom-atom potential methods, the molecular and crystal structure simulation of all possible structural forms of nitrodiaziridines were carried out. The possible pathways of thermal decomposition of nitrodiaziridines were modeled, and the most stable forms were identified. Thermodynamic stability, physicochemical characteristics, and detonation properties were also estimated.

Assembly of Tetrazolylfuroxan Organic Salts: Multipurpose Green Energetic Materials with High Enthalpies of Formation and Excellent Detonation Performance.

A series of highly energetic organic salts comprising a tetrazolylfuroxan anion, explosophoric azido or azo functionalities, and nitrogen-rich cations were synthesized by simple, efficient, and scalable chemical routes. These energetic materials were fully characterized by IR and multinuclear NMR ( H, C, N, N) spectroscopy, elemental analysis, and differential scanning calorimetry (DSC). Additionally, the structure of an energetic salt consisting of an azidotetrazolylfuroxan anion and a 3,6,7-triamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazolium cation was confirmed by single-crystal X-ray diffraction.

The influence of substituents on the reactivity and cytotoxicity of imidazothiazolotriazinones.

A series of tetrahydroimidazo[4,5-e]thiazolo[3,2-b]-1,2,4-triazine-2,7(1H, 6H)-diones were synthesized via the reaction of imidazotriazinethiones and bromoacetic acid followed by condensation with isatins. Amidine skeletal rearrangement of 3,3a,9,9a-tetrahydroimidazo[4,5-e]thiazolo[3,2-b]-1,2,4-triazine-2,7 (1H, 6H)-diones into 1,3a,4,9a-tetrahydroimidazo[4,5-e]thiazolo[2,3-c]-1,2,4-triazine-2,8 (3H, 7H)-diones under KOH treatment has been studied. The influence of substituents at positions 1,3,3a,6,9a of imidazothiazolotriazine on the ability to undergo rearrangement was analyzed based on experimental data and theoretical calculations.