Molecular insights of metal-metal interactions in transition metal complexes using computational methods
| dc.contributor.author | Savoo, Nandini | |
| dc.contributor.author | Malan, F.P. (Frederick) | |
| dc.contributor.author | Rhyman, Lydia | |
| dc.contributor.author | Ramasami, Ponnadurai | |
| dc.date.accessioned | 2022-12-01T13:05:44Z | |
| dc.date.available | 2022-12-01T13:05:44Z | |
| dc.date.issued | 2021-05 | |
| dc.description.abstract | Computational methods were used to analyse the interactions around the metal centres in three transition metal (TM) complexes for which the X-ray data are available. We were particularly interested in understanding the metal–metal interactions. We used concepts of bond order, natural population, quantum theory of atom in molecules, electron localisation functions (ELFs) and non-covalent interactions (NCIs). Our results indicate that these tools can be used effectively to help in having insights into the bonding of TM complexes. | en_US |
| dc.description.department | Chemistry | en_US |
| dc.description.librarian | am2022 | en_US |
| dc.description.sponsorship | The Higher Education Commission (HEC) of Mauritius and the South African National Research Foundation. | en_US |
| dc.description.uri | https://www.degruyter.com/journal/key/pac/html | en_US |
| dc.identifier.citation | Savoo, N., Malan, F.P., Rhyman, L. et al. 2021, 'Molecular insights of metal-metal interactions in transition metal complexes using computational methods', Pure and Applied Chemistry, vol. 93, no. 5, pp. 579-589, doi : 10.1515/pac-2020-1212. | en_US |
| dc.identifier.issn | 0033-4545 (print) | |
| dc.identifier.issn | 1365-3075 (online) | |
| dc.identifier.other | 10.1515/pac-2020-1212 | |
| dc.identifier.uri | https://repository.up.ac.za/handle/2263/88591 | |
| dc.language.iso | en | en_US |
| dc.publisher | De Gruyter | en_US |
| dc.rights | © 2021 IUPAC & De Gruyter. This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License. | en_US |
| dc.subject | Transition metal complexes | en_US |
| dc.subject | Metal–metal interactions | en_US |
| dc.subject | Bond order | en_US |
| dc.subject | Natural population | en_US |
| dc.subject | Quantum theory of atom in molecules (QTAIM) | en_US |
| dc.subject | Electron localisation functions (ELFs) | en_US |
| dc.subject | Non-covalent interactions (NCIs) | en_US |
| dc.subject | Chemistry | en_US |
| dc.subject | Natural bond orbital (NBO) | en_US |
| dc.subject | Virtual Conference on Chemistry and its Applications (VCCA-2020) | en_US |
| dc.title | Molecular insights of metal-metal interactions in transition metal complexes using computational methods | en_US |
| dc.type | Article | en_US |