Quantum chemical investigation of electron delocalization patterns during photoexcitation in Fischer carbene complexes: a theoretical study
type: CreativeWork
description: 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.
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.
language: en
keywords: UCTD, Computational chemistry
date published: 2020
date modified: 2026-07-24T03:52:34Z
provider: University of Pretoria
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: University of Pretoria

PropertyValue
property ID: Handle
value: http://hdl.handle.net/2263/80173