Gas-phase electronic spectrum of the indole radical cation
N Chalyavi, KJ Catani, JA Sanelli, V Dryza, EJ Bieske
MOLECULAR PHYSICS | TAYLOR & FRANCIS LTD | Published : 2015
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 D2 ← D0 band system, while weak transitions between 390 and 360 nm are assigned to the D3 ← D0 system, and a stronger, broad, unresolved absorption between 350 and 300 nm is attributed to the D4 ← D0 system. Time-dependent density functional theory calculations are used to assign vibronic structure of the D2 ← D0 band system, and show that the main active vibrational modes correspond to in-plane ring deformations..View full abstract
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Awarded by Australian Research Council
This research was supported under the Australian Research Council's Discovery Project funding scheme [Project Number DP110100312], [Project Number DP120100100]. The computations were undertaken using resources provided by the NCI National Facility through the National Computational Merit Allocation Scheme supported by the Australian Government.