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.

Keywords

• photo deactivation
• fe(ii) complexes
• ab initio calculations
• intersystem crossing
• ultrafast decay
• excited state lifetime