First-principles simulation of the absorption bands of fluorenone in zeolite L

Zhou, Xiuwen, Wesolowski, Tomasz A., Tabacchi, Gloria, Fois, Ettore, Calzaferri, Gion and Devaux, Andre (2013) First-principles simulation of the absorption bands of fluorenone in zeolite L. Physical Chemistry Chemical Physics, 15 1: 159-167. doi:10.1039/c2cp42750h

Author Zhou, Xiuwen
Wesolowski, Tomasz A.
Tabacchi, Gloria
Fois, Ettore
Calzaferri, Gion
Devaux, Andre
Title First-principles simulation of the absorption bands of fluorenone in zeolite L
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
Publication date 2013-01-07
Year available 2013
Sub-type Article (original research)
DOI 10.1039/c2cp42750h
Open Access Status Not yet assessed
Volume 15
Issue 1
Start page 159
End page 167
Total pages 9
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Language eng
Formatted abstract
The absorption spectrum of fluorenone in zeolite L is calculated from first-principles simulations. The broadening of each band is obtained from the explicit treatment of the interactions between the chromophore and its environment in the statistical ensemble. The comparison between the simulated and measured spectra reveals the main factors affecting the spectrum of the chromophore in hydrated zeolite L. Whereas each distinguishable band is found to originate from a single electronic transition, the bandwidth is determined by the statistical nature of the environment of the fluorenone molecule. The K+⋯O=C motif is retained in all conformations. Although the interactions between K+ and the fluorenone carbonyl group result in an average lengthening of the C=O bond and in a redshift of the lowest energy absorption band compared to gas phase or non-polar solvents, the magnitude of this shift is noticeably smaller than the total shift. An important factor affecting the shape of the band is fluorenone's orientation, which is strongly affected by the presence of water. The effect of direct interactions between fluorenone and water is, however, negligible.
Keyword Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Q-Index Code C1
Q-Index Status Provisional Code
Grant ID 200020-134791
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Mathematics and Physics
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Citation counts: TR Web of Science Citation Count  Cited 20 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 19 times in Scopus Article | Citations
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