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Investigation of the UV/Visible Absorption Spectra of Merocyanine Dyes Using Time-Dependent Density Functional Theory

✍ Scribed by Guillaume, Maxime; Champagne, Benoît; Zutterman, Freddy


Book ID
125809586
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
155 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