期刊
CHEMISTRY-AN ASIAN JOURNAL
卷 11, 期 5, 页码 730-744出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/asia.201501204
关键词
energetic materials; heterocycles; nitrogen; quantum chemistry; thermodynamics
资金
- CNRS (Centre National de la Recherche Scientifique)
- CNES (Centre National d'Etudes Spatiales)
The use of ab initio and DFT methods to calculate the enthalpies of formation of solid ionic compounds is described. The results obtained from the calculations are then compared with those from experimental measurements on nitrogen-rich salts of the 2,2-dimethyltriazanium cation (DMTZ) synthesized in our laboratory and on other nitrogen-rich ionic compounds. The importance of calculating accurate volumes and lattice enthalpies for the determination of heats of formation is also discussed. Furthermore, the crystal structure and hydrogen-bonding networks of the nitroformate salt of the DMTZ cation is described in detail. Lastly, the theoretical heats of formation were used to calculate the specific impulses (I-sp) of the salts of the DMTZ cation in view of a prospective application in propellant formulations.
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