Resumen
A theoretical study of two families of related compounds of 4′-R substituted 2,2′:6′,2″-terpyridines (TP) with Ruthenium as central metal is presented (one family is homoleptic and the other family is heteroleptic). The influence of the 4′-R substituent over the electronic structure, reactivity indexes and the electronic transitions in the UV-Vis spectra is studied. A proposal of a group of dyes not synthesized yet that could be efficient dyes to sensitize a semiconductor like TiO2 in an energy conversion device like a DSSC is made. Due to the presence of the carboxylic anchor group, the results of the direction of the calculated excitations and the charge transfer of the TP ligand, suggest that the most effective dyes are the heteroleptic TP with an electron-donor substituent over one terpyridine ligand and one carboxylic acid group in the 4′ position of the second TP ligand.
| Idioma original | English |
|---|---|
| Páginas (desde-hasta) | 455-461 |
| Número de páginas | 7 |
| Publicación | Dyes and Pigments |
| Volumen | 97 |
| N.º | 3 |
| DOI | |
| Estado | Published - 1 jun 2013 |
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ASJC Scopus subject areas
- Chemical Engineering(all)
- Process Chemistry and Technology
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Molecular properties of two related families of substituted [Ru(2,2′ : 6′,2″-Terpyridine)2]2+ for application as sensitizers in dye-sensitized solar cells. / Schott, Eduardo; Zarate, Ximena; Arratia-Perez, Ramiro.
En: Dyes and Pigments, Vol. 97, N.º 3, 01.06.2013, p. 455-461.Resultado de la investigación: Article
TY - JOUR
T1 - Molecular properties of two related families of substituted [Ru(2,2′
T2 - 6′,2″-Terpyridine)2]2+ for application as sensitizers in dye-sensitized solar cells
AU - Schott, Eduardo
AU - Zarate, Ximena
AU - Arratia-Perez, Ramiro
PY - 2013/6/1
Y1 - 2013/6/1
N2 - A theoretical study of two families of related compounds of 4′-R substituted 2,2′:6′,2″-terpyridines (TP) with Ruthenium as central metal is presented (one family is homoleptic and the other family is heteroleptic). The influence of the 4′-R substituent over the electronic structure, reactivity indexes and the electronic transitions in the UV-Vis spectra is studied. A proposal of a group of dyes not synthesized yet that could be efficient dyes to sensitize a semiconductor like TiO2 in an energy conversion device like a DSSC is made. Due to the presence of the carboxylic anchor group, the results of the direction of the calculated excitations and the charge transfer of the TP ligand, suggest that the most effective dyes are the heteroleptic TP with an electron-donor substituent over one terpyridine ligand and one carboxylic acid group in the 4′ position of the second TP ligand.
AB - A theoretical study of two families of related compounds of 4′-R substituted 2,2′:6′,2″-terpyridines (TP) with Ruthenium as central metal is presented (one family is homoleptic and the other family is heteroleptic). The influence of the 4′-R substituent over the electronic structure, reactivity indexes and the electronic transitions in the UV-Vis spectra is studied. A proposal of a group of dyes not synthesized yet that could be efficient dyes to sensitize a semiconductor like TiO2 in an energy conversion device like a DSSC is made. Due to the presence of the carboxylic anchor group, the results of the direction of the calculated excitations and the charge transfer of the TP ligand, suggest that the most effective dyes are the heteroleptic TP with an electron-donor substituent over one terpyridine ligand and one carboxylic acid group in the 4′ position of the second TP ligand.
KW - 2,2′:6′,2″-terpyridine
KW - DFT
KW - DSSC
KW - Ruthenium
KW - Substituent effect
KW - TDDFT
UR - http://www.scopus.com/inward/record.url?scp=84875148421&partnerID=8YFLogxK
U2 - 10.1016/j.dyepig.2013.01.006
DO - 10.1016/j.dyepig.2013.01.006
M3 - Article
AN - SCOPUS:84875148421
VL - 97
SP - 455
EP - 461
JO - Dyes and Pigments
JF - Dyes and Pigments
SN - 0143-7208
IS - 3
ER -