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We report here a negative ion photoelectron spectroscopy (NIPES) and ab initio study of the recently synthesized planar aromatic inorganic ion P 2 N 3  - , to investigate the electronic structures of P 2 N 3  - and its neutral P 2 N 3 ˙ radical. The adiabatic detachment energy of P 2 N 3  - (electron affinity of P 2 N 3 ˙) was determined to be 3.765 ± 0.010 eV, indicating high stability for the P 2 N 3  - anion. Ab initio electronic structure calculations reveal the existence of five, low-lying, electronic states in the neutral P 2 N 3 ˙ radical. Calculation of the Franck-Condon factors (FCFs) for each anion-to-neutral electronic transition and comparison of the resulting simulated NIPE spectrum with the vibrational structure in the observed spectrum allows the first four excited states of P 2 N 3 ˙ to be determined to lie 6.2, 6.7, 11.5, and 22.8 kcal mol -1 above the ground state of the radical, which is found to be a 6π-electron, 2 A 1 , σ state.

chemical science

Negative ion photoelectron spectroscopy of P2N3−: electron affinity and electronic structures of P2N3˙