Acid-base properties of the N3 ruthenium(II) solar cell sensitizer: a combined experimental and computational analysis (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Acid-base properties of the N3 ruthenium(II) solar cell sensitizer: a combined experimental and computational analysis (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1039/C2DT31340E (literal)

Alternative label

• Giuliano Pizzoli , Maria Grazia Lobello , Benedetta Carlotti , Fausto Elisei , Mohammad K. Nazeeruddin , Giuseppe Vitillaro , Filippo De Angelis (2012)
  Acid-base properties of the N3 ruthenium(II) solar cell sensitizer: a combined experimental and computational analysis
  in Dalton transactions (2003. Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Giuliano Pizzoli , Maria Grazia Lobello , Benedetta Carlotti , Fausto Elisei , Mohammad K. Nazeeruddin , Giuseppe Vitillaro , Filippo De Angelis (literal)

Pagina inizio

• 11841 (literal)

Pagina fine

• 11848 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://pubs.rsc.org/en/Content/ArticleLanding/2012/DT/c2dt31340e (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 41 (literal)

Rivista

• Dalton transactions (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 8 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 38 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Chemistry Department, and Centro di Eccellenza sui Materiali Innovativi Nanostrutturati (CEMIN), University of Perugia, via Elce di Sotto 8, 06123 Perugia, Italy. E-mail: elisei@unipg.it; Fax: +39-075-585-5598; Tel: +39-075-585-5588 Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari Via Elce di Sotto 8, I-06213 Perugia, Italy. E-mail: filippo@thch.unipg.it; Fax: +39 075 585 5606; Tel: +39 075 585 5523 Laboratory of Photonics and Interfaces, Institute of Chemical Science and Engineering, E P F L, CH-1015 Lausanne, Switzerland (literal)

Titolo

• Acid-base properties of the N3 ruthenium(II) solar cell sensitizer: a combined experimental and computational analysis (literal)

Abstract

• We report a combined spectro-photometric and computational investigation of the acid-base equilibria of the N3 solar cell sensitizer [Ru(dcbpyH2)2(NCS)2] (dcbpyH2 = 4,4?-dicarboxyl-2,2? bipyridine) in aqueous/ethanol solutions. The absorption spectra of N3 recorded at various pH values were analyzed by Single Value Decomposition techniques, followed by Global Fitting procedures, allowing us to identify four separate acid-base equilibria and their corresponding ground state pKa values. DFT/TDDFT calculations were performed for the N3 dye in solution, investigating the possible relevant species obtained by sequential deprotonation of the four dye carboxylic groups. TDDFT excited state calculations provided UV-vis absorption spectra which nicely agree with the experimental spectral shapes at various pH values. The calculated pKa values are also in good agreement with experimental data, within <1 pKa unit. Based on the calculated energy differences a tentative assignment of the N3 deprotonation pathway is reported. (literal)

Prodotto di

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Design e test di sensibilizzatori e materiali per celle solari fotosensibilizzate (PM.P04.012.001) (Modulo)

Autore CNR

• FILIPPO DE ANGELIS (Persona)
• GIUSEPPE VITILLARO (Persona)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Design e test di sensibilizzatori e materiali per celle solari fotosensibilizzate (PM.P04.012.001) (Modulo)

Autore CNR di

• GIUSEPPE VITILLARO (Persona)
• FILIPPO DE ANGELIS (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Dalton transactions (Rivista)