Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙
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)...
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Royal Society of Chemistry (RSC)
2018
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| Online Access: | http://hdl.handle.net/1721.1/113224 https://orcid.org/0000-0001-7445-5663 https://orcid.org/0000-0003-2568-3269 |
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| author | Hou, Gao-Lei Chen, Bo Hrovat, David A. Borden, Weston Thatcher Wang, Xue-Bin Transue, Wesley Cummins, Christopher C |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Hou, Gao-Lei Chen, Bo Hrovat, David A. Borden, Weston Thatcher Wang, Xue-Bin Transue, Wesley Cummins, Christopher C |
| author_sort | Hou, Gao-Lei |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T09:11:30Z |
| format | Article |
| id | mit-1721.1/113224 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T09:11:30Z |
| publishDate | 2018 |
| publisher | Royal Society of Chemistry (RSC) |
| record_format | dspace |
| spelling | mit-1721.1/1132242022-09-30T14:00:31Z Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙ Hou, Gao-Lei Chen, Bo Hrovat, David A. Borden, Weston Thatcher Wang, Xue-Bin Transue, Wesley Cummins, Christopher C Massachusetts Institute of Technology. Department of Chemistry Transue, Wesley Cummins, Christopher C 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. National Science Foundation (U.S.) (Grant CHE-136211) 2018-01-18T20:28:15Z 2018-01-18T20:28:15Z 2016-04 2015-12 2018-01-18T18:58:34Z Article http://purl.org/eprint/type/JournalArticle 2041-6520 2041-6539 http://hdl.handle.net/1721.1/113224 Hou, Gao-Lei et al. “Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙.” Chemical Science 7, 7 (2016): 4667–4675 © 2016 The Royal Society of Chemistry https://orcid.org/0000-0001-7445-5663 https://orcid.org/0000-0003-2568-3269 http://dx.doi.org/10.1039/C5SC04667J Chemical Science Creative Commons Attribution-NonCommercial 3.0 Unported https://creativecommons.org/licenses/by-nc/3.0/ application/pdf Royal Society of Chemistry (RSC) Royal Society of Chemistry |
| spellingShingle | Hou, Gao-Lei Chen, Bo Hrovat, David A. Borden, Weston Thatcher Wang, Xue-Bin Transue, Wesley Cummins, Christopher C Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙ |
| title | Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙ |
| title_full | Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙ |
| title_fullStr | Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙ |
| title_full_unstemmed | Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙ |
| title_short | Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙ |
| title_sort | negative ion photoelectron spectroscopy of p₂n₃⁻ electron affinity and electronic structures of p₂n₃˙ |
| url | http://hdl.handle.net/1721.1/113224 https://orcid.org/0000-0001-7445-5663 https://orcid.org/0000-0003-2568-3269 |
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