Structure and thermal properties of 2,2'-azobis(1H-imidazole-4,5-dicarbonitrile) — A promising starting material for a novel group of energetic compounds

Rafał Marcin Lewczuk , Maria Ksiązek , Katarzyna Gańczyk-Specjalska , Katarzyna Cieślak

Abstract

A high-nitrogen compound, 2,2'-azobis(1H-imidazole-4,5-dicarbonitrile) (TCAD), was synthesized from commercially available 2-amino-1H-imidazole-4,5-dicarbonitrile. It was characterized with infrared and nuclear magnetic resonance spectroscopy. Its structure was determined by single crystal X-ray diffraction. The crystal of TCAD tetrahydrate is monoclinic, with space group P21/c with crystal parameters of a = 10.2935(2) Å, b = 7.36760(10) Å, c = 20.1447(4) Å, V = 1500.27(5) Å3, Z = 4, and F(000) = 688. Computational methods were used in order to fully optimize the molecular structure, calculate the electrostatic potential of an isolated molecule, and to compute thermodynamic parameters. TCAD has very high thermal stability with temperature of decomposition at 369 °C. Kinetics of thermal decomposition of this compound were studied and apparent energy of activation as well as the maximum safe temperature of technological process were determined.

Author Rafał Marcin Lewczuk (FEIT / AK)
Rafał Marcin Lewczuk,,
- The Institute of Control and Computation Engineering
, Maria Ksiązek - [University of Silesia in Katowice]
Maria Ksiązek,,
-
-
, Katarzyna Gańczyk-Specjalska
Katarzyna Gańczyk-Specjalska,,
-
, Katarzyna Cieślak (FC / DH-EM)
Katarzyna Cieślak,,
- Department Of High-Energetic Materials
Journal seriesMolecules, ISSN 1420-3049
Issue year2020
Vol25
No314
Pages1-10
Publication size in sheets0.5
ASJC Classification1605 Organic Chemistry
DOIDOI:10.3390/molecules25020314
URL https://www.mdpi.com/1420-3049/25/2/314
Languageen angielski
Score (nominal)100
Score sourcejournalList
ScoreMinisterial score = 100.0, 21-08-2020, ArticleFromJournal
Publication indicators Scopus Citations = 0; WoS Citations = 0; Scopus SNIP (Source Normalised Impact per Paper): 2017 = 1.146; WoS Impact Factor: 2018 = 3.06 (2) - 2018=3.38 (5)
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