Crystal structure and thermal behaviors of the tetrapotassium salt of octahydroimidazo-[4,5-d]imidazol-1,3,4,6-tetrasulfonic acid (TACOS-K)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F16%3A39901413" target="_blank" >RIV/00216275:25310/16:39901413 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s10973-016-5528-1" target="_blank" >http://dx.doi.org/10.1007/s10973-016-5528-1</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10973-016-5528-1" target="_blank" >10.1007/s10973-016-5528-1</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Crystal structure and thermal behaviors of the tetrapotassium salt of octahydroimidazo-[4,5-d]imidazol-1,3,4,6-tetrasulfonic acid (TACOS-K)

Popis výsledku v původním jazyce

The tetrahydrate of the tetrapotassium salt of octahydroimidazo-[4,5-d]imidazol-1,3,4,6-tetrasulfonic acid (TACOS-K), an new energetic material, was investigated in terms of its crystal structure, heat of combustion, thermal stability and decomposition kinetics. Its heat of combustion is -5487+-96 J.g-1 from which a heat of formation of -3150 kJ.mol-1 was estimated. It has been found that this compound has a hexagonal crystal space group with a density of 2.026 g.mol-1/150 K. The organic anionic skeleton of the TACOS-K molecule is distinctly deformed. Six tetraanions interconnected by a coordination to the potassium cations and hydrogen bridges to water molecules form hydrophilic as well as hydrophobic cavities. As an intermediate to synthesize cis-1,3,4,6-tetranitro-octahydroimidazo-[4,5-d]imidazole (BCHMX), it decomposes at around 31oC with a first peak temperature range of 46.6-94.3 oC due to loss of water, depending on the heating rates. Hydrolysis of the N-S bonds might play an important role here. Crystalline water evaporation competes with this hydrolysis. TACOS-K has a residual mass of about 46% at 2oC.min-1, which increases with the heating rate. Peak of the exothermic process occurs at 235.6 oC at the same heating rate with an enthalpy change of 164 J.g-1. Dehydration occurs with an energy barrier of 36.7 kJ mol-1 followed by a shoulder mass loss process with a much higher activation energy 110.6 kJ mol-1, while the activation energy for the main exothermic reaction is about 136.2 kJ mol-1.

Název v anglickém jazyce

Crystal structure and thermal behaviors of the tetrapotassium salt of octahydroimidazo-[4,5-d]imidazol-1,3,4,6-tetrasulfonic acid (TACOS-K)

Popis výsledku anglicky

The tetrahydrate of the tetrapotassium salt of octahydroimidazo-[4,5-d]imidazol-1,3,4,6-tetrasulfonic acid (TACOS-K), an new energetic material, was investigated in terms of its crystal structure, heat of combustion, thermal stability and decomposition kinetics. Its heat of combustion is -5487+-96 J.g-1 from which a heat of formation of -3150 kJ.mol-1 was estimated. It has been found that this compound has a hexagonal crystal space group with a density of 2.026 g.mol-1/150 K. The organic anionic skeleton of the TACOS-K molecule is distinctly deformed. Six tetraanions interconnected by a coordination to the potassium cations and hydrogen bridges to water molecules form hydrophilic as well as hydrophobic cavities. As an intermediate to synthesize cis-1,3,4,6-tetranitro-octahydroimidazo-[4,5-d]imidazole (BCHMX), it decomposes at around 31oC with a first peak temperature range of 46.6-94.3 oC due to loss of water, depending on the heating rates. Hydrolysis of the N-S bonds might play an important role here. Crystalline water evaporation competes with this hydrolysis. TACOS-K has a residual mass of about 46% at 2oC.min-1, which increases with the heating rate. Peak of the exothermic process occurs at 235.6 oC at the same heating rate with an enthalpy change of 164 J.g-1. Dehydration occurs with an energy barrier of 36.7 kJ mol-1 followed by a shoulder mass loss process with a much higher activation energy 110.6 kJ mol-1, while the activation energy for the main exothermic reaction is about 136.2 kJ mol-1.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/TA03010647" target="_blank" >TA03010647: Plasty pojené energetické systémy s obsahem cis-1,3,4,6-tetranitrooktahydroimidazo-[4,5-d]imidazolu</a><br>

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Thermal Analysis and Calorimetry

ISSN

1388-6150

e-ISSN

—

Svazek periodika

126

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

391-397

Kód UT WoS článku

000385246400004

EID výsledku v databázi Scopus

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