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PMILS Informe resumido

Project ID: G5RD-CT-2002-00720
Financiado con arreglo a: FP5-GROWTH
País: Belgium

UV/VIS absorption spectra of AQ dyes

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 13nm.


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