Document Detail

First-principles simulation of the absorption bands of fluorenone in zeolite L.
MedLine Citation:
PMID:  23147475     Owner:  NLM     Status:  Publisher    
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[double bond, length as m-dash]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[double bond, length as m-dash]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.
Xiuwen Zhou; Tomasz A Wesolowski; Gloria Tabacchi; Ettore Fois; Gion Calzaferri; André Devaux
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-13
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-13     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Département de Chimie Physique, Université de Genève, 30 quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland.
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