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Time-dependent density functional theory study of UV/vis spectra of natural styrylpyrones

✍ Scribed by Anouar, El Hassane; Weber, Jean-Frédéric F.

Book ID
120814816
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
764 KB
Volume
115
Category
Article
ISSN
1386-1425

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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