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Energy generation and storage are at the center of modern civilization.Energetic materials constitute quite a large class of compounds with a highamount of stored chemical energy that can be released. We hereby use acombination of quantum chemistry methods to investigate feasibility andproperties of carbon-nitrogen cubanes and multi-charged polynitrogen cations inthe context of their synthesis and application as unprecedented energeticmaterials. We show that the stored energy increases gradually with the nitrogencontent increase. Nitrogen-poor cubanes retain their stabilities in vacuum,even at elevated temperatures. Such molecules will be probably synthesized atsome point. In turn, polynitrogen cations are highly unstable, except N8H+,despite they are isoelectronic to all-carbon cubane. Kinetic stability of thecation decays drastically as its total charge increases. High-levelthermodynamic calculations revealed that large amounts of energy are liberatedupon decompositions of polynitrogen cations, which produce molecular nitrogen,acetylene, and protons. The present results bring a substantial insights to thedesign of novel high energy compounds.

Structure, Thermodynamic and Electronic Properties of Carbon-Nitrogen Cubanes and Protonated Polynitrogen Cations