Savoo, NandiniMalan, F.P. (Frederick)Rhyman, LydiaRamasami, Ponnadurai2022-12-012022-12-012021-05Savoo, 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-2020-1212.0033-4545 (print)1365-3075 (online)10.1515/pac-2020-1212https://repository.up.ac.za/handle/2263/88591Computational 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© 2021 IUPAC & De Gruyter. This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.Transition metal complexesMetal–metal interactionsBond orderNatural populationQuantum theory of atom in molecules (QTAIM)Electron localisation functions (ELFs)Non-covalent interactions (NCIs)ChemistryNatural bond orbital (NBO)Virtual Conference on Chemistry and its Applications (VCCA-2020)Article