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A simple and efficient strategy for constructing nitrogen-rich isomeric salts and cocrystal through pK calculation
- Source :
- Journal of Molecular Structure. 1223:128955
- Publication Year :
- 2021
- Publisher :
- Elsevier BV, 2021.
-
Abstract
- Nitrogen-rich energetic salts and cocrystal have attracted considerable attention in recent years. To assess the formation of cocrystal or salt, acid dissociation constant (pKa) values of the isomeric co-formers were calculated in this work and significant differences were observed. Two salts and one cocrystal based on H2BT (1H, 1′H-5,5′-bitetrazole), DATr (4,5-diamino-4H-1,2,4-triazole), 1MAT (1-methyl-5-aminotetrazole) and 2MAT (2-methyl-5-aminotetrazole) were synthesized, which corresponding to the different pKa values of three isomeric coformers. Single crystal structure analysis reveals that all compounds are formed by layered stacking structure with π-π stacking and rich hydrogen bonds, resulting in the insensitivity towards impact and friction (impact sensitivity > 40 J, friction sensitivity > 360 N). To the best of our knowledge, it is the first time to report the cocrystal of H2BT. The study results provide a utility method to seek for suitable coformers and design energetic cocrystal through the calculation of pKa.
- Subjects :
- chemistry.chemical_classification
010405 organic chemistry
Chemistry
Hydrogen bond
Organic Chemistry
Stacking
Salt (chemistry)
Crystal structure
010402 general chemistry
01 natural sciences
Cocrystal
Acid dissociation constant
0104 chemical sciences
Analytical Chemistry
Inorganic Chemistry
Computational chemistry
Friction sensitivity
Single crystal
Spectroscopy
Subjects
Details
- ISSN :
- 00222860
- Volume :
- 1223
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Structure
- Accession number :
- edsair.doi...........9bcb0119703ee9071b39bd9c671761b8