Electronic spectroscopy of the 1,3-cyclopentadiene cation (C 5H6 )

N Chalyavi; JA Sanelli; V Dryza; EJ Bieske

Journal article

Electronic spectroscopy of the 1,3-cyclopentadiene cation (C 5H6 )

N Chalyavi, JA Sanelli, V Dryza, EJ Bieske

Journal of Physical Chemistry A | Published : 2013

DOI: 10.1021/jp408449e

Abstract

The gas-phase electronic spectrum of the 1,3-cyclopentadiene radical cation (C5H6+) has been investigated using resonance-enhanced photodissociation of mass-selected C5H 6+-Ar complexes in a tandem mass spectrometer. The D 1(2B1) ← D0(2A 2) band system spans the 460-620 nm range, while the D 2(2B1) ← D0(2A 2) band system appears between 320 and 370 nm. The band origins for the two systems are estimated to occur at 16 560 ± 25 and 27 808 ± 25 cm-1, respectively. The D1 ← D0 band system exhibits a distinctive series of broad peaks, which, with the aid of molecular vibrational frequencies and geometries calculated using time-dependent density functional theory, are assigned to progressions in t..

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University of Melbourne Researchers

Evan Bieske Author

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Grants

Awarded by Australian Research Council's Discovery Project funding scheme

Funding Acknowledgements

We thank Professor T. Bally for supplying versions of Figures 1 and 2 from ref 22 and for helpful discussions. This research was supported under the Australian Research Council's Discovery Project funding scheme (Project Numbers DP110100312 and DP120100100). The computational portion of this research was undertaken using resources provided at the NCI National Facility through the National Computational Merit Allocation Scheme supported by the Australian Government.