The Theory Investigation of the Effect of Substitutions of –CF3 on the Properties of Ru Complex with Phenanthroline
The Ru(phen)32+ complex forms a regular octahedron and the Ru(phen)3 unit is a nearly regular trigonal pyramid with ~90° angles. Lengths between Ru and six nitrogen atoms showed slightly different, and rather insensitive to –CF3 group substituted, as well as the oxidation. There is manifest influence of perfluoro group substitutions on the HOMO and LUMO energies and the substitution of –CF3 enhances the electron-transport abilities, as well as the complex stability. By substitution of –CF3 group show increased λ, with addition one –CF3, a.u 0.02~0.03 ev increase consequently, indicating that the –CF3 in ligand will hinder hole transport. But, the reorganization energies for these complexes are really values compared with other materials for optoelectronic devices.