碳氮立方烷及质子化多氮阳离子的结构、热力学和电子性质
Structure, Thermodynamic and Electronic Properties of Carbon-Nitrogen Cubanes and Protonated Polynitrogen Cations
摘要：
能源生产和储存是现代文明的核心。高能材料构成了相当大的一类化合物，具有大量储存的可以释放的化学能。因此，我们使用量子化学方法的组合来研究碳-氮立方烷和多电荷多氮阳离子在其合成和应用的背景下作为前所未有的高能材料的可行性和性质。结果表明，随着氮含量的增加，储能逐渐增加。贫氮的古巴烷在真空中保持稳定性，即使在高温下也是如此。这样的分子很可能在某个时候被合成。反过来，多氮阳离子是非常不稳定的，除了N8 H+，尽管它们是等电子的全碳立方烷。随着其总电荷的增加，阳离子的动力学稳定性急剧衰减。高层次的热力学计算表明，大量的能量被释放后，多氮阳离子的分解，产生分子氮，乙炔和质子。这些结果对设计新型高能化合物具有重要的指导意义。
英文摘要：
Energy generation and storage are at the center of modern civilization. Energetic materials constitute quite a large class of compounds with a high amount of stored chemical energy that can be released. We hereby use a combination of quantum chemistry methods to investigate feasibility and properties of carbon-nitrogen cubanes and multi-charged polynitrogen cations in the context of their synthesis and application as unprecedented energetic materials. We show that the stored energy increases gradually with the nitrogen content increase. Nitrogen-poor cubanes retain their stabilities in vacuum, even at elevated temperatures. Such molecules will be probably synthesized at some point. In turn, polynitrogen cations are highly unstable, except N8H+, despite they are isoelectronic to all-carbon cubane. Kinetic stability of the cation decays drastically as its total charge increases. High-level thermodynamic calculations revealed that large amounts of energy are liberated upon decompositions of polynitrogen cations, which produce molecular nitrogen, acetylene, and protons. The present results bring a substantial insights to the design of novel high energy compounds.
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