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Gas phase electronic spectra of xylene-water aggregates
journal contribution
posted on 2023-06-10, 06:28 authored by Jack FulkerJack Fulker, Alejandro Gutiérrez-Quintanilla, Wendy BrownWendy Brown, Gustavo A Pino, Antoine Hacquard, Ana Niedojadlo, Jennifer A NobleUsing a jet spectroscopy molecular beam setup, gas phase electronic spectra of three xylene isomers (para, meta and ortho) have been collected for the neutral monomer species as well as for their clusters with one and two water molecules. Scans at a resolution of ±0.02 nm showed a clear 0-0 transition for each xylene isomer as well as the vibronic progression. The spectra were assigned with the help of Franck–Condon factor PGOPHER simulations from theoretical studies at the CAM-B3LYP/aug-cc-pVDZ level of theory. The vibronic spectra of the xylene.H2O and xylene.(H2O)2 clusters showed broad features between 36800–38400 cm-1 (260–272 nm) for p- and m-xylene, while the water clusters of o-xylene gave more defined bands. The separation of the vibronic bands in the clusters mirrors the progression of the neutral monomers implying that, for the S1
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- Published
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- Accepted version
Journal
Journal of Molecular SpectroscopyISSN
0022-2852Publisher
ElsevierExternal DOI
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a111761Department affiliated with
- Chemistry Publications
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- No
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- Yes
Legacy Posted Date
2023-03-13First Compliant Deposit (FCD) Date
2023-03-11Usage metrics
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