Quantum chemical investigation of electron delocalization patterns during photoexcitation in Fischer carbene complexes: a theoretical study

Abstract

Electron (de)localization is notoriously difficult to study. However, it is critically important for fundamental understanding of various photophysical and photochemical processes, including those that occur during light-harvesting in various solar energy devices. This work presents the novel application of a recently developed quantum chemical theory, the Fragment, Atomic, Localized, Delocalized and Interatomic (FALDI) density decomposition scheme, to the problem of electron (de)localization in light-harvesting materials. Specifically, the ground and excited states of various organometallic photosensitizers are investigated using FALDI in order to probe the degree of electron delocalization present in metal-to-ligand charge transfer states.