Insight into a series of cage-like nitrogen oxides

Molecular structures were optimized by density functional theory B3LYP/6-31g(d,p), total energies were calculated at the level of second order by Møller–Plesset perturbation theory (MP2)/6-311g(d,p), higher accuracy G3MP2B3 method and isodesmotic reactions were employed to investigate the formation enthalpies of eight cage-like nitrogen oxides, including N2O3 (D3h), N4O4 (D2h), N4O6 (D2h), N4O6 (Td), N6O6 (D3h), N6O9 (D3h), N8O8 (D4h), N8O12 (Td), in which N8O8 (D2h) has the highest formation enthalpy, and N4O6 (Td)’s formation enthalpy is the minimum. Their stabilities were measured in terms of cage strain energy, average bond energy, in which N4O6 (Td) is the most stable compound. High positive formation enthalpies and cage strain energies indicate these cage-like nitrogen oxides may be potential high energy density materials.

Eight cage-like nitrogen oxides, including N2O3 (D3h), N4O4 (D2h), N4O6 (D2h), N4O6 (Td), N6O6 (D3h), N6O9 (D3h), N8O8 (D4h), N8O12 (Td) were theoretically studied according to quantum chemistry method from the perspectives of formation enthalpy and cage strain energy.Figure optionsDownload as PowerPoint slide