Evaluation of the potential effectiveness of ruthenium(II) complexes with 2,3-disubtituted pyrazino[2,3-f][1,10]phenanthroline anchors, R(2)ppl (R = CN, COOH, COOEt, OH) as sensitizers for solar cells

作者：Francois Angelica^*; Diaz Ramiro; Ramirez Angelica; Loeb Barbara; Barrera Mauricio; Crivelli Irma

来源：Polyhedron, 2013, 52: 62-71.

DOI：10.1016/j.poly.2012.12.003

• R(2)ppl ligand
• Ruthenium complexes
• Acceptor ligand
• TDDFT calculations

The ligands of type pyrazino[2,34][1,10]phenanthroline, R(2)ppl, with R = CN, COOH, COOEt or OH, were synthesized and used as precursors for obtaining the corresponding series of complexes of type [Ru(dmbpy)(2)R(2)ppl](PF6)(2), where dmbpy is 4,4%26apos;-dimethyl-2,2%26apos;-bipyridine. The compounds were prepared, characterized, and studied by theoretical DFT calculations in order to evaluate their potentiality as dyes in photoelectrochemical cells. %26lt;br%26gt;The electron acceptor capacity of the R(2)ppl ligands was evaluated by analyzing parameters such as electrophilicity and charge distribution on the reduced ligand. Additionally, the R substituents on R(2)ppl were evaluated as anchoring groups, by variables such as highest spin occupied molecular orbital (HSOMO). Finally, the I-T parameter was defined and calculated. This is related to the amount of energy that can be delivered to TiO2 from the acceptor anchoring ligand in the thexi state. According to this parameter, the [Ru(dmbpy)(2)(COOH)(2)ppl](PF6)(2) complex is predicted to have the best response, among the compounds of the series, when used as dye in a solar cell.

• 出版日期2013-3-22