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Excited-states of BODIPY–cyanines: ultimate TD-DFT challenges?

Abstract : We have investigated with first principle approaches the optical signatures of derivs. combining a BODIPY core and cyanine-​like side chains. More precisely, we computed the 0-​0 energies with a Time-​Dependent D. Functional Theory (TD-​DFT) procedure systematically including both vibrational and continuum solvent effects. However, despite its refinement, this protocol yields large deviations compared to exptl. refs. For this reason, we turned towards a mixed protocol where the potential energy surfaces of both the ground and the first electronically excited states are evaluated with TD-​DFT whereas the vertical transition energies (both absorption and emission) are detd. with the CIS(D)​/SOS-​CIS(D) approaches, that include a perturbative correction for the double excitations. The pros and cons of such a mixed method are discussed in the framework of these challenging dyes.
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https://hal.archives-ouvertes.fr/hal-01088703
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Submitted on : Friday, November 28, 2014 - 2:25:07 PM
Last modification on : Friday, December 10, 2021 - 3:52:08 PM

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Azzam Charaf-Eddin, Boris Le Guennic, Denis Jacquemin. Excited-states of BODIPY–cyanines: ultimate TD-DFT challenges?. RSC Advances, Royal Society of Chemistry, 2014, 4 (90), pp.49449-49456. ⟨10.1039/C4RA09494H⟩. ⟨hal-01088703⟩

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