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Absorption Spectra of Caffeic Acid, Caffeate and Their 1:1 Complex with Al(III): Density Functional Theory and Time-Dependent Density Functional Theory Investigations

✍ Scribed by Cornard, Jean-Paul; Lapouge, Christine


Book ID
120449562
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
351 KB
Volume
110
Category
Article
ISSN
1089-5639

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## Abstract Using time‐dependent density functional theory and the polarizable continuum model, we have simulated the absorption spectra of an extended series of azobenzene dyes. First, we have determined a theoretical level optimal for this important class of dyes, and it turned out that a C‐PCM‐C