Electronic absorptions of the benzylium cation

V Dryza; N Chalyavi; JA Sanelli; EJ Bieske

Journal article

Electronic absorptions of the benzylium cation

V Dryza, N Chalyavi, JA Sanelli, EJ Bieske

Journal of Chemical Physics | Published : 2012

DOI: 10.1063/1.4767402

Abstract

The electronic transitions of the benzylium cation (Bz+) are investigated over the 250-550nm range by monitoring the photodissociation of mass-selected C7H7+-Arn (n = 1, 2) complexes in a tandem mass spectrometer. The Bz+-Ar spectrum displays two distinct band systems, the S1←S0 band system extending from 370 to 530nm with an origin at 19067 ± 15cm-1, and a much stronger S3←S0 band system extending from 270 to 320nm with an origin at 32035 ± 15cm-1. Whereas the S1←S0 absorption exhibits well resolved vibrational progressions, the S3←S0 absorption is broad and relatively structureless. Vibronic structure of the S1←S 0 system, which is interpreted with the aid of time-dependent density functio..

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University of Melbourne Researchers

Evan Bieske Author

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Funding Acknowledgements

This research was supported under the Australian Research Council's Discovery Project funding scheme (Project Nos. DP0986980, DP110100312, and DP120100100). V.D. acknowledges support from the University of Melbourne's Early Career Researcher Grant Scheme. The computational portion of this research was undertaken with the assistance of resources provided at the NCI National Facility through the National Computational Merit Allocation Scheme supported by the Australian Government.