Large π-π separation energies of some energetic compounds

Some energetic compounds are formed by linking several energetic aromatic rings directly or through bridging groups or spiro or fused structures. To describe the interactions between these aromatic rings, large π-π separation energy was proposed, and a computational approach based on isodesmic react...

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Bibliographic Details
Published in:Chemical physics 2019-04, Vol.520, p.81-87
Main Authors: Tan, Bisheng, Li, Hongzhen, Huang, Hui, Han, Yong, Li, Jingming, Li, Ming, Long, Xinping
Format: Article
Language:English
Subjects:
Dimetallic coordination compounds
Energetic compounds
Isodesmic reactions
Large π-π separation energy
Sensitivity
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Summary:Some energetic compounds are formed by linking several energetic aromatic rings directly or through bridging groups or spiro or fused structures. To describe the interactions between these aromatic rings, large π-π separation energy was proposed, and a computational approach based on isodesmic reaction equations was also developed. This novel energy can indicate the stability of these energetic compounds, and it is closely related to their sensitivities. The large π-π separation energy was derived for energetic compounds, it can be applied to other directly linked, atom-bridged (or group-bridged), spiro and fused aromatic structures, including some dimetallic coordination compounds.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2019.01.006