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Theoretical investigation of substituted anthraquinone dyes. 2004
Denis Jacquemin, and
Julien Preat, and
Magali Charlot, and
Valérie Wathelet, and
Jean-Marie André, and
Eric A Perpète
Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000, Belgium. denis.jacquemin@fundp.ac.be
We have investigated with computational chemistry techniques the visible spectra of substituted anthraquinones. A wide panel of theoretical methods has been used, with various basis sets and density functional theory (DFT) functionals, in order to assess a level of theory that would lead to converged excitation energies. It turns out that the hybrid Becke-Lee-Yang-Parr and Perdew-Burke-Erzenrhof functionals with the 6-31G (d,p) atomic basis set provide reliable lambda(max) when the solvent effects are included in the model. Combining the results of both DFT schemes allows the prediction of lambda(max) with a standard deviation limited to 13 nm.
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Huan jing ke xue= Huanjing kexue,
