Issue 7, 2016

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

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˙

Supplementary files

Article information

Article type
Edge Article
Submitted
04 12月 2015
Accepted
05 4月 2016
First published
19 4月 2016
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2016,7, 4667-4675

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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