Full Text Available
Note: Clicking the button above will open the full text document at the original institutional repository in a new window.
Quantum chemical investigation of electron delocalization patterns during photoexcitation in Fischer carbene complexes: a theoretical study
Dissertation (MSc (Chemistry))--University of Pretoria, 2020.
Saved in:
| Other Authors: | |
|---|---|
| Format: | Thesis |
| Language: | English |
| Published: |
University of Pretoria
2021
|
| Subjects: | |
| Tags: |
No Tags, Be the first to tag this record!
|
| _version_ | 1867613442495479808 |
|---|---|
| access_status_str | Open Access |
| author2 | De Lange, Jurgens |
| author_browse | De Lange, Jurgens |
| author_facet | De Lange, Jurgens |
| collection | Thesis |
| dc_rights_str_mv | © 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. |
| description | Dissertation (MSc (Chemistry))--University of Pretoria, 2020. |
| format | Thesis |
| id | oai:repository.up.ac.za:2263/80173 |
| institution | University of Pretoria (South Africa) |
| language | English |
| last_indexed | 2026-06-10T12:36:12.984Z |
| license_str | Other — see source repository |
| provenance_str_mv | Harvested via OAI-PMH from UPSpace — University of Pretoria Institutional Repository |
| publishDate | 2021 |
| publishDateRange | 2021 |
| publishDateSort | 2021 |
| publisher | University of Pretoria |
| publisherStr | University of Pretoria |
| record_format | dspace |
| source_str | UPSpace — University of Pretoria Institutional Repository |
| spelling | oai:repository.up.ac.za:2263/80173 Quantum chemical investigation of electron delocalization patterns during photoexcitation in Fischer carbene complexes: a theoretical study De Lange, Jurgens antoinette.Lottering@gmail.com Lottering, Antoinette UCTD Computational chemistry Dissertation (MSc (Chemistry))--University of Pretoria, 2020. 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. Chemistry MSc (Chemistry) Unrestricted 2021-05-31T14:17:55Z 2021-05-31T14:17:55Z 2021 2020 Dissertation * S2021 http://hdl.handle.net/2263/80173 en © 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. application/pdf University of Pretoria |
| spellingShingle | UCTD Computational chemistry Quantum chemical investigation of electron delocalization patterns during photoexcitation in Fischer carbene complexes: a theoretical study |
| title | Quantum chemical investigation of electron delocalization patterns during photoexcitation in Fischer carbene complexes: a theoretical study |
| title_full | Quantum chemical investigation of electron delocalization patterns during photoexcitation in Fischer carbene complexes: a theoretical study |
| title_fullStr | Quantum chemical investigation of electron delocalization patterns during photoexcitation in Fischer carbene complexes: a theoretical study |
| title_full_unstemmed | Quantum chemical investigation of electron delocalization patterns during photoexcitation in Fischer carbene complexes: a theoretical study |
| title_short | Quantum chemical investigation of electron delocalization patterns during photoexcitation in Fischer carbene complexes: a theoretical study |
| title_sort | quantum chemical investigation of electron delocalization patterns during photoexcitation in fischer carbene complexes a theoretical study |
| topic | UCTD Computational chemistry |
| url | http://hdl.handle.net/2263/80173 |