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

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.

Grantor dc:publisher

University of Pretoria

Year dc:date.issued

2020

Advisor dc:contributor.advisor

• De Lange, Jurgens

• UCTD
• Computational chemistry

Statement dc:rights

• © 2019 University of Pretoria. All rights reserved. The copyright in this work vests in the University of Pretoria. No part of this work may be reproduced or transmitted in any form or by any means, without the prior written permission of the University of Pretoria.

Language dc:language.iso

en

Dc Identifier Other

S2021

OAI identifier oai:identifier

oai:repository.up.ac.za:2263/80173