Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation

Hansen, Christopher S., Blanksby, Stephen J., Chalyavi, Nahid, Bieske, Evan J., Reimers, Jeffery R., & Trevitt, Adam J. (2015) Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation. Journal of Chemical Physics, 142(1), Article Number-014301.

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Abstract

The S1←S0 electronic transition of the N-pyridinium ion (C5H5NH+) is investigated using ultraviolet photodissociation (PD) spectroscopy of the bare ion and also the N2-tagged complex. Gas-phase N-pyridinium ions photodissociate by the loss of molecular hydrogen (H2) in the photon energy range 37 000–45 000 cm−1 with structurally diagnostic ion-molecule reactions identifying the 2-pyridinylium ion as the exclusive co-product. The photodissociation action spectra reveal vibronic details that, with the aid of electronic structure calculations, support the proposal that dissociation occurs through an intramolecular rearrangement on the ground electronic state following internal conversion. Quantum chemical calculations are used to analyze the measured spectra. Most of the vibronic features are attributed to progressions of totally symmetric ring deformation modes and out-of-plane modes active in the isomerization of the planar excited state towards the non-planar excited state global minimum.

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3 citations in Scopus
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5 citations in Web of Science®

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ID Code: 96436
Item Type: Journal Article
Refereed: Yes
Keywords: Chemical analysis, Chemical reactions, Electronic structure, Ions, Photodissociation, Quantum chemistry, Electronic structure calculations, Electronic transition, Ground electronic state, Internal conversions, Intramolecular rearrangement, Ion-molecule reaction, Quantum chemical calculations, Ultraviolet photodissociation, Excited states
DOI: 10.1063/1.4904267
ISSN: 0021-9606
Subjects: Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > PHYSICAL CHEMISTRY (INCL. STRUCTURAL) (030600)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > Institutes > Institute for Future Environments
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Funding:
Copyright Owner: Copyright 2015 American Institute of Physics Inc.
Deposited On: 30 Jun 2016 02:00
Last Modified: 11 Jul 2016 06:24

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