Electronic Spectrum of Tryptophan-Phenylalanine. A Correlated Ab Initio and Time-Dependent Density Functional Theory Study

Abstract : 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.
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Submitted on : Friday, January 10, 2014 - 9:13:49 AM
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Carine Clavaguéra, François Piuzzi, Jean-Pierre Dognon. Electronic Spectrum of Tryptophan-Phenylalanine. A Correlated Ab Initio and Time-Dependent Density Functional Theory Study. Journal of Physical Chemistry B, American Chemical Society, 2009, 113 (51), pp.16443-16448. ⟨10.1021/jp906969n⟩. ⟨hal-00926672⟩

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