A5055625130- Energetic Materials and Combustion
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Thermal and Kinetic Analysis
- Chemical Thermodynamics and Molecular Structure
- Crystallography and molecular interactions
- Chemical Reaction Mechanisms
- Chemical Reactions and Mechanisms
- Synthesis and Catalytic Reactions
- Synthesis and Characterization of Heterocyclic Compounds
- Organic Chemistry Cycloaddition Reactions
- Chemical Synthesis and Reactions
- Synthesis and Biological Evaluation
- Synthesis and biological activity
- Rocket and propulsion systems research
- Metallurgical Processes and Thermodynamics
- Chemical Analysis and Environmental Impact
- Synthesis and Reactivity of Sulfur-Containing Compounds
- Photodynamic Therapy Research Studies
- Synthesis and Reactions of Organic Compounds
- Radical Photochemical Reactions
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Synthesis and Properties of Aromatic Compounds
- Organic and Inorganic Chemical Reactions
- Engineering and Environmental Studies
N.D. Zelinsky Institute of Organic Chemistry
2016-2025
State Research Center of the Russian Federation
2021-2023
Russian Academy of Sciences
2012-2020
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, scalable chemical routes. These materials fully characterized IR multinuclear NMR (1 H, 13 C, 14 N, 15 N) spectroscopy, elemental analysis, differential scanning calorimetry (DSC). Additionally, the structure an salt consisting azidotetrazolylfuroxan anion...
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems varying complexity: a silicon and iodine-containing molecule, copper coordination complex, near-rigid cocrystal, polymorphic small agrochemical, highly flexible drug candidate, morpholine salt. In this first two parts focusing on generation methods, many (CSP) methods performed well for but agrochemical compound, successfully reproducing...
A series of novel energetic materials comprising azo-bridged furoxanylazoles enriched with functionalities was designed and synthesized. These high-energy were thoroughly characterized by IR multinuclear NMR (1 H, 13 C, 14 N) spectroscopy, high-resolution mass spectrometry, elemental analysis, differential scanning calorimetry (DSC). The molecular structures representative amino azo oxadiazole assemblies additionally confirmed single-crystal X-ray diffraction powder diffraction. comparison...
Abstract Nearly 70 years ago, it was shown that the reaction between equimolar amounts of SO 3 and N 2 O 5 results in dinitronium disulfate (NO ) S 7 rather than monosulfate 4 . Because can dimerize, believed for long this feature is main cause formation nitronium disulfate. Then, discovered NOSO Cl with disulfate, suggested as an intermediate. The development Raman spectroscopy made possible us to solve fundamental problem existence elusive dinitro sulfate. inevitability sulfate...
Two novel representatives of energetic (1,2,4-triazolyl)furoxans were prepared from the readily available (furoxanyl)amidrazones. Synthesized compounds thoroughly characterized with IR and multinuclear NMR spectroscopy, elemental analysis X-ray diffraction data. Analysis structural features supported by quantum-chemical calculations revealed main reasons for experimentally observed difference in thermal stability mechanical sensitivity both compounds. It was found that...
Based on the models of predicted crystal packings salts for nitro and trinitro-substituted tetrazoles using author's approach lattice energy mixing, their formation enthalpies were obtained. It was...
Nitrogen-rich energetic materials comprised of a combination several heterocyclic subunits retain their leading position in the field science. In this regard, preparation novel high-energy with balanced set physicochemical properties is highly desired. Herein, we report synthesis new series salts incorporating (1,2,4-triazolyl) furoxan core and complete evaluation properties. All target were well characterized IR multinuclear NMR spectroscopy elemental analysis, while compound 6 was further...
A computer simulation of cocrystal structures [1,2,5]oxadiazolo[3,4-<italic>e</italic>][1,2,3,4]tetrazine 4,6-dioxide (FTDO) with benzotrifuroxan (BTF) in ratios (3–1 : 1) was performed. Theoretically and experimentally shown: a (3 is formed.
A new efficient method for calculating the enthalpies of salt formation is proposed. The based on a fundamentally cocrystal model, consisting mixture cations and anions "quasi-salt" neutral components, in fact, itself, enthalpy calculated as average value between these two structural components. Unlike correlation additive schemes, this construction real physical model crystal, which molecular geometry ions components preliminarily optimized by quantum chemistry methods. Further, obtained...
Abstract Bifurazano[3,4‐b:3′,4′‐f][3′′,4′′‐d]xacycloheptatriene (BFFO, C 6 N O 5 ) is perspective high‐energy‐density compound. The crystal structure was previously determined for its monohydrate (space group P2 1 /c, Z=4), while it remains unknown pure BFFO being of primary interest. Herein a theoretical prediction in both monohydrated and the proposed anhydrous forms performed. Coulomb energy calculated with advanced point charge models reproducing high accuracy electrostatic potentials...
Using quantum chemical methods and the original technique based on atom–atom potential methods, molecular crystal structure simulation of all possible structural forms nitrodiaziridines were carried out. The pathways thermal decomposition modeled, most stable identified. Thermodynamic stability, physicochemical characteristics, detonation properties also estimated. obtained results enable a huge nitrodiaziridine-based compounds as high-energy materials for variety applications.
The thermochemical characteristics of bistetrazole dioxide salts with 7 cations were calculated for various arrangements (1.1; 1.2, and 2.2) N-oxide groups. volume-based thermodynamics method, the additive method (Method Adding Ions Contributions), determining enthalpy salt formation by mixing ionic neutral components (MICCM) used, latter which is in good agreement experimental data gives best results compared to other methods known literature. For an approach estimating enthalpies...
Crystal packings were modeled for salts of substituted formamidines including formamidinium, guanidinium, azidoformamidinium and nitroformamidinium. The enthalpies formation with various anions calculated.