Step-Scan FTIR spectroscopy and quantum chemical calculations of xanthone in the triplet state

•Measuring the IR triplet spectrum of xanthone by Step-Scan-FTIR spectroscopy.•Analyzing the spectrum by comparison with DFT/B3LYP/TZVP/COSMO calculations.•Comparison with gas phase IR measurements and calculations of isolated xanthone.•Identifying the geometry changes. Step-Scan-FTIR spectroscopy h...

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Bibliographic Details
Published in:Chemical physics letters 2014-10, Vol.613, p.70-73
Main Authors: Buschhaus, L., Kleinermanns, K.
Format: Article
Language:English
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Summary:•Measuring the IR triplet spectrum of xanthone by Step-Scan-FTIR spectroscopy.•Analyzing the spectrum by comparison with DFT/B3LYP/TZVP/COSMO calculations.•Comparison with gas phase IR measurements and calculations of isolated xanthone.•Identifying the geometry changes. Step-Scan-FTIR spectroscopy has been used to measure the infrared spectrum of xanthone in the triplet state using chloroform as solvent. Xanthone is an important triplet sensitizer and therefore suitable as model system. Xanthone was excited at 266nm and its IR triplet spectrum measured in the range 1000–1750cm−1. The spectrum was analyzed by comparison with DFT/B3LYP/TZVP/COSMO calculations. Further on the results were compared to gas phase IR measurements of triplet xanthone and calculations of isolated xanthone. Mainly based on the calculations we tried to identify the geometry changes from the electronic ground state to the first triplet state.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2014.08.014