The ability of Time-Dependent Density Functional Theory (TD-DFT) to provide excited state geometries and reproduce emission energies of organic D-π-A dyes designed for DSSC applications is evaluated. The performance of six functionals (CAM-B3LYP, MPW1K, ωB97X-D, LC-BLYP, LC-ωPBE, and M06-HF) in combination with three basis sets (cc-pVDZ, 6-31+G(d,p), and 6-311+G(2d,p)) has been analyzed. Solvent effects have been taken into account by means of a Polarizable Continuum Model in both LR and SS formalisms. Our LR-PCM/ TD-DFT results show that accurate emission energies are obtained only when solvent effects are included in the computation of excited state geometries and when a range separated hybrid functional is used. Vertical emission energies are reproduced with a mean absolute error of at most 0.2 eV. The accuracy is further improved using the SS-PCM formalism.
Scheda prodotto non validato
Scheda prodotto in fase di analisi da parte dello staff di validazione
|Titolo:||Excited state geometries and vertical emission energies of solvated dyes for DSSC: a PCM/TD-DFT benchmark study|
|Citazione:||Bernini, C., Zani, L., Calamante, M., Reginato, G., Mordini, A., Taddei, M., et al. (2014). Excited state geometries and vertical emission energies of solvated dyes for DSSC: a PCM/TD-DFT benchmark study. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 3925-3933.|
|Appare nelle tipologie:||1.1 Articolo in rivista|