Controlling the Lifetime of the Triplet MLCT State in Fe(II) Polypyridyl Complexes through Ligand Modification

Identifier:  imarina:6170420

Handle: https://hdl.handle.net/20.500.11797/imarina6170420

Authors:  Wu, Jianfang; Alias, Marc; de Graaf, Coen

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 sigma donors increases the ligand-field strength and pushes the MC state to higher energy, while the use of ligands with a larger pi conjugation leads to lower MLCT energies.