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TD-DFT Investigation of the UV Spectra of Pyranone Derivatives

✍ Scribed by Preat, Julien; Jacquemin, Denis; Wathelet, Valérie; André, Jean-Marie; Perpète, Eric A.

Book ID
120816309
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
174 KB
Volume
110
Category
Article
ISSN
1089-5639

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## Abstract UV absorption spectra of the Lindqvist polyoxometalate [W~6~O~19~]^2−^ were predicted by relativistic time‐dependent density functional theory with several combinations of density functional and basis set. Hybrid functionals with frozen‐core Slater basis sets were found to provide the b