2020
DOI: 10.21577/0100-4042.20170496
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Theoretical Calculations About the Thermal Stability and Detonation Character of Nitramino-Substituted Pyrrole

Abstract: A series of nitramino-derivatives of pyrrole were designed through introducing the nitramino group into pyrrole ring to look for high-energy-density compounds. The molecular stabilities are explored thoroughly based on the calculated heats of formation, bond dissociation energy, and bond order at the B3PW91/6-311+G(d,p) level. The results indicated that the molecules designed in this paper have enough stability not only thermally but also kinetically. To evaluate the potential application as high-energy-densit… Show more

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