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Issue 7, 2016
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Negative ion photoelectron spectroscopy of P2N3: electron affinity and electronic structures of P2N3˙

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Abstract

We report here a negative ion photoelectron spectroscopy (NIPES) and ab initio study of the recently synthesized planar aromatic inorganic ion P2N3, to investigate the electronic structures of P2N3 and its neutral P2N3˙ radical. The adiabatic detachment energy of P2N3 (electron affinity of P2N3˙) was determined to be 3.765 ± 0.010 eV, indicating high stability for the P2N3 anion. Ab initio electronic structure calculations reveal the existence of five, low-lying, electronic states in the neutral P2N3˙ 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 P2N3˙ 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, 2A1, σ state.

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

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Publication details

The article was received on 04 Dec 2015, accepted on 05 Apr 2016 and first published on 19 Apr 2016


Article type: Edge Article
DOI: 10.1039/C5SC04667J
Citation: Chem. Sci., 2016,7, 4667-4675
  • Open access: Creative Commons BY-NC license
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    Negative ion photoelectron spectroscopy of P2N3: electron affinity and electronic structures of P2N3˙

    G. Hou, B. Chen, W. J. Transue, D. A. Hrovat, C. C. Cummins, W. T. Borden and X. Wang, Chem. Sci., 2016, 7, 4667
    DOI: 10.1039/C5SC04667J

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