Excited state geometries and vertical emission energies of solvated dyes for DSSC: A PCM/TD-DFT benchmark study (Articolo in rivista)

Type
Label
  • Excited state geometries and vertical emission energies of solvated dyes for DSSC: A PCM/TD-DFT benchmark study (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ct500328t (literal)
Alternative label
  • Bernini C.; Zani L.; Calamante M.; Reginato G.; Mordini A.; Taddei M.; Basosi R.; Sinicropi A. (2014)
    Excited state geometries and vertical emission energies of solvated dyes for DSSC: A PCM/TD-DFT benchmark study
    in Journal of chemical theory and computation
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Bernini C.; Zani L.; Calamante M.; Reginato G.; Mordini A.; Taddei M.; Basosi R.; Sinicropi A. (literal)
Pagina inizio
  • 3925 (literal)
Pagina fine
  • 3933 (literal)
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  • http://www.scopus.com/inward/record.url?eid=2-s2.0-84907198814&partnerID=q2rCbXpz (literal)
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  • 10 (literal)
Rivista
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  • 8 (literal)
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  • 9 (literal)
Note
  • Scopu (literal)
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  • Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, Siena, 53100, Italy; CNR -Istituto di Chimica Dei Composti Organometallici (CNR-ICCOM), Via Madonna del Piano 10, Sesto Fiorentino, Florence, 50019, Italy; CSGI, Consorzio per Lo Sviluppo Dei Sistemi A Grande Interfase, via della Lastruccia 3, Sesto Fiorentino, Florence, 50019, Italy (literal)
Titolo
  • Excited state geometries and vertical emission energies of solvated dyes for DSSC: A PCM/TD-DFT benchmark study (literal)
Abstract
  • The ability of Time-Dependent Density Functional Theory (TD-DFT) to provide excited state geometries and reproduce emission energies of organic D-?-A dyes designed for DSSC applications is evaluated. The performance of six functionals (CAM-B3LYP, MPW1K, ?B97X-D, LC-BLYP, LC-?PBE, 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. (literal)
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