Negative ion photoelectron spectroscopy of P2N3-

Electron affinity and electronic structures of P2N3

Gao Lei Hou, Bo Chen, Wesley J. Transue, David A. Hrovat, Christopher C. Cummins, Weston Thatcher Borden, Xue Bin Wang

Research output: Contribution to journalArticle

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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.

Original languageEnglish (US)
Pages (from-to)4667-4675
Number of pages9
JournalChemical Science
Volume7
Issue number7
DOIs
StatePublished - Jan 1 2016

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Electron affinity
Photoelectron spectroscopy
Electronic structure
Anions
Negative ions
Electronic states
Excited states
Electron energy levels
Ground state
Ions

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Hou, G. L., Chen, B., Transue, W. J., Hrovat, D. A., Cummins, C. C., Borden, W. T., & Wang, X. B. (2016). Negative ion photoelectron spectroscopy of P2N3-: Electron affinity and electronic structures of P2N3. Chemical Science, 7(7), 4667-4675. https://doi.org/10.1039/c5sc04667j
Hou, Gao Lei ; Chen, Bo ; Transue, Wesley J. ; Hrovat, David A. ; Cummins, Christopher C. ; Borden, Weston Thatcher ; Wang, Xue Bin. / Negative ion photoelectron spectroscopy of P2N3- : Electron affinity and electronic structures of P2N3. In: Chemical Science. 2016 ; Vol. 7, No. 7. pp. 4667-4675.
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Hou, GL, Chen, B, Transue, WJ, Hrovat, DA, Cummins, CC, Borden, WT & Wang, XB 2016, 'Negative ion photoelectron spectroscopy of P2N3-: Electron affinity and electronic structures of P2N3', Chemical Science, vol. 7, no. 7, pp. 4667-4675. https://doi.org/10.1039/c5sc04667j

Negative ion photoelectron spectroscopy of P2N3- : Electron affinity and electronic structures of P2N3. / Hou, Gao Lei; Chen, Bo; Transue, Wesley J.; Hrovat, David A.; Cummins, Christopher C.; Borden, Weston Thatcher; Wang, Xue Bin.

In: Chemical Science, Vol. 7, No. 7, 01.01.2016, p. 4667-4675.

Research output: Contribution to journalArticle

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AU - Hou, Gao Lei

AU - Chen, Bo

AU - Transue, Wesley J.

AU - Hrovat, David A.

AU - Cummins, Christopher C.

AU - Borden, Weston Thatcher

AU - Wang, Xue Bin

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N2 - 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.

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