Gas-phase electronic spectrum of the indole radical cation

The visible and near-UV electronic spectrum of the indole radical cation is measured in the gas phase by photodissociation of indole + -Ar and indole + -He complexes in a tandem mass spectrometer. A series of resolved vibronic transitions extending from 610 to 460 nm are assigned to the D 2  ← D 0 b...

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Bibliographic Details
Published in:Molecular physics 2015-08, Vol.113 (15-16), p.2086-2094
Main Authors: Chalyavi, N., Catani, K.J., Sanelli, J.A., Dryza, V., Bieske, E.J.
Format: Article
Language:English
Subjects:
Band theory
Cations
Density functional theory
Electronics
Indoles
laser spectroscopy
Mass spectrometers
Mathematical analysis
molecular cation
nitrogen heterocycle
photodissociation spectroscopy
Radicals
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Summary:The visible and near-UV electronic spectrum of the indole radical cation is measured in the gas phase by photodissociation of indole + -Ar and indole + -He complexes in a tandem mass spectrometer. A series of resolved vibronic transitions extending from 610 to 460 nm are assigned to the D 2  ← D 0 band system, while weak transitions between 390 and 360 nm are assigned to the D 3  ← D 0 system, and a stronger, broad, unresolved absorption between 350 and 300 nm is attributed to the D 4  ← D 0 system. Time-dependent density functional theory calculations are used to assign vibronic structure of the D 2  ← D 0 band system, and show that the main active vibrational modes correspond to in-plane ring deformations. The strongest D 2  ← D 0 vibronic transitions of indole + -He do not correspond with any catalogued diffuse interstellar bands, even considering band displacements of up to 50 cm −1 possibly caused by the attached He atom.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2014.1001456