Nitrodiaziridines: Unattainable yet, but Desired Energetic Materials

Using quantum chemical methods and the original technique based on atom–atom potential methods, the molecular and crystal structure simulation of all possible structural forms of nitrodiaziridines were carried out. The possible pathways of thermal decomposition of nitrodiaziridines were modeled, and...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2021-05, Vol.125 (18), p.3920-3927
Main Authors: Khakimov, Dmitry V, Fershtat, Leonid L, Pivina, Tatyana S, Makhova, Nina N
Format: Article
Language:English
Subjects:
A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
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Summary:Using quantum chemical methods and the original technique based on atom–atom potential methods, the molecular and crystal structure simulation of all possible structural forms of nitrodiaziridines were carried out. The possible pathways of thermal decomposition of nitrodiaziridines were modeled, and the most stable forms were identified. Thermodynamic stability, physicochemical characteristics, and detonation properties were also estimated. The obtained results enable a huge potential of the nitrodiaziridine-based compounds as high-energy materials for a variety of applications.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.1c02960