Electronic absorptions of the benzylium cation
Author
Dryza, V; Chalyavi, N; Sanelli, JA; Bieske, EJDate
2012-11-28Source Title
JOURNAL OF CHEMICAL PHYSICSPublisher
AMER INST PHYSICSAffiliation
ChemistryMetadata
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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
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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)].
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Physical Chemistry not elsewhere classified; Expanding Knowledge in the Chemical SciencesExport Reference in RIS Format
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