Abstract
The present study considers a quire polycyclic structure of N8 and biradicals constructed from it which keep molecular integrity within the limitations of density functional theory at the levels of UB3LYP/6-311++G(2df,2p) and UB3LYP/cc-PVTZ. Certain structural, energetic, quantum chemical and spectral data have been obtained for them and discussed. The both methods of calculations generally produce parallel results.
Highlights
One of the most abundant elements in nature is nitrogen
The present study considers a quire polycyclic structure of N8 and biradicals constructed from it which keep molecular integrity within the limitations of density functional theory at the levels of UB3LYP/6-311++G(2df,2p) and UB3LYP/cc-PVTZ
In order to seek novel high energy density compounds (HEDCs) having no air pollution, attempts of scientists have been focused on the concept of polynitrogen compounds, which attract significant interest for propulsion or explosive applications
Summary
One of the most abundant elements in nature is nitrogen. Its highly stable form is N2 molecule. Polynitrogen structures have high energy content and obviously, produce only N2 gas [7,8,9,10]. Since polynitrogen compounds have been predicted theoretically as potential candidates of clean high energy density materials [11,12,13,14,15,16,17,18,19,20,21,22,23,24] great efforts have been spent in order to synthesize any of them [5,6,7,8, 10, 12,13,14, 21]. A polycyclic polynitrogen structure possessing eight nitrogens has been designed and subjected to density functional treatment
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