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

Eduardo Schott, Ximena Zarate, Ramiro Arratia-Perez

Resultado de la investigación: Article

3 Citas (Scopus)

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 originalEnglish
Páginas (desde-hasta)455-461
Número de páginas7
PublicaciónDyes and Pigments
Volumen97
N.º3
DOI
EstadoPublished - 1 jun 2013

Huella dactilar

Coloring Agents
Dyes
Ligands
Ruthenium
Electron transitions
Carboxylic Acids
Anchors
Carboxylic acids
Energy conversion
Electronic structure
Charge transfer
Metals
Semiconductor materials
Electrons
Dye-sensitized solar cells
Direction compound

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Process Chemistry and Technology

Citar esto

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title = "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",
abstract = "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.",
keywords = "2,2′:6′,2″-terpyridine, DFT, DSSC, Ruthenium, Substituent effect, TDDFT",
author = "Eduardo Schott and Ximena Zarate and Ramiro Arratia-Perez",
year = "2013",
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language = "English",
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pages = "455--461",
journal = "Dyes and Pigments",
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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

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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 -