A Joint Experimental and Computational Study of the Negative Ion Photoelectron Spectroscopy of the 1-Phospha-2,3,4-triazolate Anion, HCPN3-

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

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Abstract

We report here the results of a combined experimental and computational study of the negative ion photoelectron spectroscopy (NIPES) of the recently synthesized, planar, aromatic, HCPN3- ion. The adiabatic electron detachment energy of HCPN3- (electron affinity of HCPN3-) was measured to be 3.555 ± 0.010 eV, a value that is intermediate between the electron detachment energies of the closely related (CH)2N3- and P2N3- ions. High level electronic structure calculations and Franck-Condon factor (FCF) simulations reveal that transitions from the ground state of the anion to two nearly degenerate, low-lying, electronic states, of the neutral HCPN3- radical are responsible for the congested peaks at low binding energies in the NIPE spectrum. The best fit of the simulated NIPE spectrum to the experimental spectrum indicates that the ground state of HCPN3- is a 5π-electron 2A″ π radical state, with a 6π-electron, 2A′, σ radical state being at most 1.0 kcal/mol higher in energy.

Original languageEnglish (US)
Pages (from-to)6228-6235
Number of pages8
JournalJournal of Physical Chemistry A
Volume120
Issue number31
DOIs
StatePublished - Aug 11 2016

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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