Add time:09/30/2019         Source:infona.pl

The ligands of type Pyrazino[2,3-f][1,10]phenanthroline (cas 217-90-3), 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](PF 6 ) 2 , where dmbpy is 4,4′-dimethyl-2,2′-bipyridine. The compounds were prepared, characterized, and studied by theoretical DFT calculations in order to evaluate their potentiality as dyes in photoelectrochemical cells.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 TiO 2 from the acceptor anchoring ligand in the thexi state. According to this parameter, the [Ru(dmbpy) 2 (COOH) 2 ppl](PF 6 ) 2 complex is predicted to have the best response, among the compounds of the series, when used as dye in a solar cell.

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