Thermal transformations of 2,4,6-tris(2,2,2-trinitroethylnitramino)-1,3,5-triazine ( I ) are studied in the temperature range 22–300°C with the use of methods of differential thermal analysis, powder X-ray diffractometry, and IR spectroscopy. At 120°C, the polymorphic transformation α- I → β- I , which is preceded by a sharp increase in the volume of the unit cell and amorphization of I , is recorded. The polymorphic transformation is accompanied by a significant increase in the rate of thermal decomposition of the compound I . Under normal conditions, the phase β- I is stable, but a reverse polymorphic transformation with the formation of a defect phase α- I can be realized at a pressure of 5 kbar.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

The standard enthalpies of formation were measured experimentally for the compounds 4,6-diazido-N-(2,2,2-trinitroethyl)-1,3,5-triazine-2-amine, 6-azido-N2,N4-bis(2,2,2-trinitroethyl)-1,3,5-triazine-2,4-diamine, 6-azido-N2,N4-dinitro-N2,N4-bis(2,2,2-trinitroethyl)-1,3,5-triazine-2,4-diamine, and N2,N4,N6-trinitro-N2,N4,N6-tris(2,2,2-trinitroethyl)-1,3,5-triazine-2,4,6-triamine: 690.1 ± 5.9, 326.2 ± 13.6, 630.1 ± 6.1, and 415.9 ± 9.3 kJ/mol, respectively. Based on these values, the energy equivalent of replacing the hydrogen atom and the azide group with trinitroethylamine and trinitroethylnitramine groups in triazine and azido-substituted derivatives of triazine has been determined. Calculations have shown that 6-azido-N2,N4-dinitro-N2,N4-bis(2,2,2-trinitroethyl)-1,3,5-triazine-2,4-diamine, and N2,N4,N6-trinitro-N2,N4,N6-tris(2,2,2-trinitroethyl)-1,3,5-triazine-2,4,6-triamine with an oxygen saturation coefficient greater than 1.0 can be used as the basis for designing low-aluminum compositions with a specific impulse of 257–260 s.

The kinetics of thermal transformations of the energetic compound 2,4,6-tris(2,2,2- trinitroethylnitramino)-1,3,5-triazine ( 1 ) and products of this reaction were studied by differential scanning calorimetry, thermogravimetry, IR spectroscopy, single-crystal X-ray diffraction, and powder X-ray diffraction. The kinetic and activation parameters of the decomposition of compound 1 were determined. The polymorphic phase transformation α- 1 → β- 1 was observed at 105 °C. The kinetics of the solid-state thermal decomposition of compound β- 1 was found to be described by the same Arrhenius equation as the decomposition kinetics of 1 in the melt, i.e ., the inhibitory effect of the crystal lattice is absent. The factors responsible for this anomaly are discussed.

An alternative procedure for synthesizing 2,4,6-tris(2,2,2-trinitroethylamino)-1,3,5-triazine was developed. Nitration of this compound gave hitherto unknown 2,4,6-tris(2,2,2-trinitroethylnitramino)-1,3,5-triazine, which is of interest as potential component of solid rocket fuel compositions.

Methods were developed for the synthesis of 6-azido-2,4-bis(2,2,2-trinitroethylamino)- 1,3,5-triazine and its N-nitro derivatives (6-azido-2,4-bis(2,2,2-trinitroethyl)nitramino-1,3,5-triazine and 6-azido-2-(2,2,2-trinitroethylamino)-4-(2,2,2-trinitroethyl)nitramino-1,3,5-triazine) containing combinations of azido, trinitroethyl, and nitramine groups. These compounds are of interest as components of energetic composites. The molecular and crystal structures of 6-azido-2,4-bis(2,2,2-trinitroethylamino)-1,3,5-triazine and 6-azido-2,4-bis(2,2,2-trinitroethyl) nitramino-1,3,5-triazine were studied by X-ray diffraction and NMR spectroscopy.

We studied the function of the antioxidant system in tumor cell lines MCF-7 and H1299 that differ by the state of tumor suppressor gene p53. Exposure to different classes of cytotoxic compounds induced several types of antioxidant system responses that depend on the type of cell line. The effects of platinum(II) and platinum(IV) complexes on activity of antioxidant enzymes vary, which can be explained by differences in their accumulation and biotransformation in tumor cells. Triazole and oxazolidinone derivatives had little effect on activity of superoxide dismutase and catalase in H1299 cells, but increased superoxide dismutase activity in MCF-7 cells.

Aminomethylation of 4,4-bis(nitrooxymethyl)oxazolidin-2-one and 4,4-bis(chloromethyl)-oxazolidin-2-one utilizing primary amines as the amino components yielded 6,7a-substituted tetrahydroimidazo[1,5-c]oxazol-3-ones.

A method for synthesis of 2-(2,2,2-trinitroethylamino)-4,6-diazido-1,3,5-triazine from 2-amino-4,6-diazido-1,3,5-triazine was elaborated. The molecular and crystal structures of this compound were studied using X-ray diffraction analysis.

N-Aminomethylation of 4,4-bis(chloromethyl)oxazolidin-2-one with formaldehyde and secondary amines is accompanied by the intramolecular ring closure to give 7a-chloromethyl3-oxohexahydroimidazo[1,5-c]oxazol-6-ium chlorides. In the case of the closely related 4,4-bis(acetoxymethyl)oxazolidin-2-one, only N-aminomethylation occurs.

The X-ray crystallographic analysis of 1,7-difluoro-1,1,3,5,7,7-hexanitro-3,5-diazaheptane has been carried out. We have also determined its sensitivity to mechanical actions and a set of calculated and experimental data on explosion characteristics.

The impact sensitivity of some groups of nitrates and cubane derivatives has been correlated with their heat of explosion and chemical structure. These correlations show the ways of reducing explosion hazard in handling these compounds. It is currently impossible to construct a reference series of compounds that would allow explosives with preset sensitivity to be synthesized on the basis of a preliminary energetic prediction. New opportunities to enhance safety in handling explosives can be provided by investigating their detonation ability.

The recently discovered synthetic route to quaternary ammonium salts of a new series via N -aminometylation of 4,4-bis(nitroxymethyl)oxazolidin-2-one was extended to other NH acids obtained for the first time by O -nitration of known a-hydroxyalkyl derivatives of 4-methyloxazolidin-2-one, pyrrolidin-2-one, and benzimidazole. In the aminomethylation of these NH acids, dimethylamine and morpholine were used as the amine components.

We synthesized a number of derivatives of 1,2,3-benzotriazole, 1,2,4-triazole, and oxazolidine-2-one derivatives, among which compounds suppressing the growth of the tumor cells HeLa and H1299 were revealed. The studies of the effect of these compounds on the cell cycle and activity of caspase dependent degradation of poly(ADP-ribose) polymerase showed that these compounds at the IC50 doses exhibit cytostatic effect on tumor cells. In the MCF7 cells, these compounds induce an increase in expression of the tumor suppressor p53.

The heats of combustion of three compounds, members of a new series of N-spiranes were measured by combustion calorimetry. The molecules of the title compounds comprise condensed and N-spirofused heterocycles as well as nitroxy groups that are both NO-donors and explosophores. The enthalpies of formation and the heats of explosive transformation of these compounds are calculated. Two compounds belong to explosives with low heat of explosive transformation, whereas the third compound is inert.