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    Electronic absorptions of the benzylium cation

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    20
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    Author
    Dryza, V; Chalyavi, N; Sanelli, JA; Bieske, EJ
    Date
    2012-11-28
    Source Title
    JOURNAL OF CHEMICAL PHYSICS
    Publisher
    AMER INST PHYSICS
    University of Melbourne Author/s
    Dryza, Viktoras; Bieske, Evan; CHALYAVI, NAHID; Sanelli, Julian
    Affiliation
    Chemistry
    Metadata
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    Document Type
    Journal Article
    Citations
    Dryza, V., Chalyavi, N., Sanelli, J. A. & Bieske, E. J. (2012). Electronic absorptions of the benzylium cation. JOURNAL OF CHEMICAL PHYSICS, 137 (20), https://doi.org/10.1063/1.4767402.
    Access Status
    This item is currently not available from this repository
    URI
    http://hdl.handle.net/11343/32810
    DOI
    10.1063/1.4767402
    Description

    C1 - Journal Articles Refereed

    Abstract
    The electronic transitions of the benzylium cation (Bz(+)) are investigated over the 250-550 nm range by monitoring the photodissociation of mass-selected C(7)H(7)(+)-Ar(n) (n = 1, 2) complexes in a tandem mass spectrometer. The Bz(+)-Ar spectrum displays two distinct band systems, the S(1)←S(0) band system extending from 370 to 530 nm with an origin at 19,067 ± 15 cm(-1), and a much stronger S(3)←S(0) band system extending from 270 to 320 nm with an origin at 32,035 ± 15 cm(-1). Whereas the S(1)←S(0) absorption exhibits well resolved vibrational progressions, the S(3)←S(0) absorption is broad and relatively structureless. Vibronic structure of the S(1)←S(0) system, which is interpreted with the aid of time-dependent density functional theory and Franck-Condon simulations, reflects the activity of four totally symmetric ring deformation modes (ν(5), ν(6), ν(9), ν(13)). We find no evidence for the ultraviolet absorption of the tropylium cation, which according to the neon matrix spectrum should occur over the 260 - 275 nm range [A. Nagy, J. Fulara, I. Garkusha, and J. Maier, Angew. Chem., Int. Ed. 50, 3022 (2011)].
    Keywords
    Physical Chemistry not elsewhere classified; Expanding Knowledge in the Chemical Sciences

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