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Artículo

Gas phase electronic spectra of xylene-water aggregates

Fulker, Jack E.; Gutiérrez Quintanilla, Alejandro; Brown, Wendy A.; Pino, Gustavo ArielIcon ; Hacquard, Antoine; Niedojadlo, AnaIcon ; Noble, Jennifer Anna
Fecha de publicación: 03/2023
Editorial: Academic Press Inc Elsevier Science
Revista: Journal Of Molecular Spectroscopy
ISSN: 0022-2852
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Físico-Química, Ciencia de los Polímeros, Electroquímica

Resumen

Using 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 ← S0 transition, it is the same vibrational modes that are involved in the monomer as in the clusters with water. Both the separation and the spectral width of the bands can be explained by the calculated differences in geometries of the clusters in the ground and first electronic excited states.
Palabras clave: DFT , ELECTRONIC SPECTROSCOPY , PGOPHER SIMULATIONS , XYLENE-WATER CLUSTERS
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution 2.5 Unported (CC BY 2.5)
Identificadores
URI: http://hdl.handle.net/11336/226666
URL: https://linkinghub.elsevier.com/retrieve/pii/S0022285223000267
DOI: http://dx.doi.org/10.1016/j.jms.2023.111761
Colecciones
Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
Fulker, Jack E.; Gutiérrez Quintanilla, Alejandro; Brown, Wendy A.; Pino, Gustavo Ariel; Hacquard, Antoine; et al.; Gas phase electronic spectra of xylene-water aggregates; Academic Press Inc Elsevier Science; Journal Of Molecular Spectroscopy; 393; 3-2023; 1-17
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