Electrochemistry and spectroelectrochemistry of polypyridine ligands: A theoretical approach

Standard redox potentials of a class of polypyridyl ligands, employed for building up metal dendrimers, have been calculated by ab initio methods including solvation. For one of those (2,3-dpp), through a conformational analysis a remarkably good matching between the theoretical and the experimental spectra of the neutral and reduced species has been obtained.