Novel trinitroethanol derivatives: high energetic 2-(2,2,2-trinitroethoxy)-1,3,5-triazines

Abstract

The multicomponent reaction of 2,4,6-trichloro-1,3,5-triazine with potassium trinitromethane and trinitroethanol was exploited for the first synthesis of the hetaryl trinitroethyl ethers.

High-density insensitive energetic materials: 2,4,6-tris(2-fluoro-2,2-dinitroethoxy)-1,3,5-triazine

“…To check this suggestion we described the crystal packing of molecules 1 in terms of combination of ordinary geometrical approach and analysis of the pair intermolecular interactions of the central molecule with its closest environment 28 and compared results with those obtained recently for compound 5. 25 In the latter, the strongest intermolecular connection was found to be due to stacking interaction between the 1,3,5-triazine rings. Signicant contribution to the crystal packing stability was also provided by O/p, C-H/O and NO 2 /NO 2 interactions.…”

“…At the same time, analysis of the literature data show that replace one nitro group of the trinitromethyl moiety with ourine atom may increase or decrease (or nearly insig-nicant changes) in packing density. 4,6,[25][26][27] We have suggested 6 that changes in density are related to the degree of participation of the trinitromethyl or uorodinitromethyl moieties in intermolecular bonding. To check this suggestion we described the crystal packing of molecules 1 in terms of combination of ordinary geometrical approach and analysis of the pair intermolecular interactions of the central molecule with its closest environment 28 and compared results with those obtained recently for compound 5.…”

Synthesis and Characterization of 3‐(5‐(Fluorodinitromethyl)‐1H‐1,2,4‐triazol‐3‐yl)‐4‐nitrofurazan: A Novel Promising Energetic Component of Boron‐based Fuels for Rocket Ramjet Engines

“…Indeed, the compound 1 crystallizes in the orthorhombic space group Pbca with a density of 1.950 g cm −3 at 100 K (1.884 g cm −3 at 296 K). Based on combined geometrical and energetic analysis, one can conclude that crystal packing of the compound 1 is only slightly deviate from isotropic one which is an important factor leading to dense crystal packing (for details, see ESI).…”

“…[12d, 26] Indeed, the compound 1 crystallizes in the orthorhombic space group Pbca with ad ensity of 1.950 gcm À3 at 100 K( 1.884 gcm À3 at 296 K). Based on combined geometricala nd energetic analysis, [20,27,28] one can conclude that crystal packingo f the compound 1 is only slightly deviatefrom isotropic one which is an important factor leading to dense crystal packing [20,27] (for details, see ESI). The enthalpies of formation of compounds 1 and 6 were calculated by using the additivem ethod based on the valueso ft he group contributions, taking into accounti ntramolecular interactions.…”

Молекулярная И Кристаллическая Структура Нитропроизводных Метилцитизина

“… êà÷åñòâå êðèòåðèÿ äëÿ âûáîðà áëèaeàéøåãî ñîñåäà èñïîëüçîâàëè âåëè÷èíó, ðàâíóþ r vdw (1) + r vdw (2) + 0,5 Å. Åñëè ðàññòîÿíèå ìåaeäó êàêîé-ëèáî ïàðîé àòîìîâ 2 ñîñåäíèõ ìîëåêóë ìåíüøå ýòîé âåëè÷èíû, òî ìîëåêóëû ðàññìàòðèâàëèñü êàê áëèaeàéøèå ñîñåäè. Äëÿ ïðîâåäåíèÿ êâàíòîâîõèìè÷åñêèõ ðàñ÷åòîâ äèìåðîâ èñïîëüçîâàëè ôóíêöèîíàë M052X, óñïåøíî ïðèìåíÿåìûé äëÿ ðàñ÷åòà ìåaeìîëåêóëÿðíûõ âçàèìîäåéñòâèé [41 -45], è áàçèñíûé íàáîð 6 -311G(df, pd), ïîçâîëÿþùèé ïîëó÷àòü ïðèåìëåìûå ïî òî÷íîñòè ðåçóëüòàòû [46,47]…”