Controlling the lifetime of the triplet MLCT state in Fe(II) polypyridyl complexes through ligand modification

Abstract

A computational study is presented in which two strategies of ligand modifications have been explored to invert the relative energy of the metal-to-ligand charge transfer (MLCT) and metal-centered (MC) state in Fe(II)-polypyridyl complexes. Replacing the bipyridines by stronger σ donors increases the ligand-field strength and pushes the MC state to higher energy, while the use of ligands with a larger π conjugation leads to lower MLCT energies.