Abstract
The stability of green, high-energy and high-nitrogen compounds has always been the focus of our attention.The large π-π interconnected structures of fullerene C60 and its aza derivatives C48N12 and C24N36 and their separation methods were established.This method can directly reflect the structural characteristics of fullerene C60 and its aza derivatives and the arrangement of atoms in space.The large π-π separation energies have been calculated at WB97XD/DEF2TZVP level with high accuracy by using equal bond reaction design.The higher the large π-π separation energy, the more stable the molecular structure. The large π-π separation energy is related to the aromaticity of compounds. As the concept of aromaticity is constantly developing and updated, the connotation of large π-π separation energy will also have new development. The concept and calculation method of large π-π separation energy can be applied to other non-energetic large π-π interconnected structures.
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