%0 Journal Article %T Electronic Spectrum of Tryptophan-Phenylalanine. A Correlated Ab Initio and Time-Dependent Density Functional Theory Study %+ Laboratoire des mécanismes réactionnels (DCMR) %+ Laboratoire Francis PERRIN (LFP - URA 2453) %+ Laboratoire Claude Fréjacques (LCF - URA 331) %A Clavaguéra, Carine %A Piuzzi, François %A Dognon, Jean-Pierre %< avec comité de lecture %@ 1520-6106 %J Journal of Physical Chemistry B %I American Chemical Society %V 113 %N 51 %P 16443-16448 %8 2009 %D 2009 %R 10.1021/jp906969nJournal articles %X The theoretical electronic spectrum of the tryptophan-phenylalanine bichromophoric dipeptide was obtained for one of the lowest-energy conformer by various high-level computational methods such as complete active space with second order perturbation theory, second-order approximate coupled-cluster theory, and time-dependent density functional theory. The results show that the first excited state is located on the tryptophan residue and called Lb state in the amino-acid. The second and third excited states correspond respectively to the La state of Trp and the excited state in the Phe residue. Time-dependent density functional methods appeared to be not efficient to calculate the excited states of such a peptide (except the first one) due to the inclusion of charge transfer states. %G English %L hal-00926672 %U https://polytechnique.hal.science/hal-00926672 %~ CEA %~ X %~ CNRS %~ LFP-CEA %~ X-DCMR %~ X-DEP %~ X-DEP-CHIM %~ INC-CNRS %~ IRAMIS-LIDYL %~ IRAMIS %~ TEST2-HALCNRS