A Quire Polycyclic Structure of N8 - A DFT Treatise
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.
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