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A DFT, TDDFT and QTAIM study of the acridine pincer ligand-based Ru(II) and Rh(III) complexes: detailed analysis of the metal-F bonding

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Abstract

A series of acridine-based PNP and PNF pincer containing Ru and Rh transition metal complexes have been explored. A theoretical investigation has been performed to examine the electronic structure, absorption and possible remote interaction of the fluorine atom connected to the acridine ligand with the metal centre employing DFT and TDDFT calculation. Bader’s Atoms in Molecules Theory is additionally applied for the studied complexes to evaluate the bonding nature between metal and F. For all the studied complexes, the LUMOs mainly consist of the acridine π* orbitals. HOMOs primarily consist of metal d orbitals. On that account, a metal-to-ligand charge transfer transition is possible in these complexes. The analysis of UV–Vis absorption spectra demonstrates how attached ligands affect electronic transitions. All of the complexes display two main transitions. The lowest energy band is due to the HOMO–LUMO MLCT transition between metal d orbitals and acridine π* orbitals. The topological analysis demonstrates a strong interaction between the metal atom and the F atom. Even so, positive Laplacian of electron density observed at the bond critical point between metal and F denied the possibility of covalent-type interaction.

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Acknowledgements

We acknowledge the support of the MOE ARC grant R-143-000-A47- 114. The authors also thank the High Performance Computing services at the National University of Singapore (NUS) Computer Centre for the computational resources. Furthermore, the authors like to express their deepest gratitude to Prof. John Hon Kay Yip at National University of Singapore for suggesting the structures used in this study.

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  1. Yale-NUS College, National University of Singapore, 16 College Avenue West #01-220, Singapore, 138527, Singapore

    Gayani N. Pallewela

  2. Department of Chemistry, Faculty of Science, National University of Singapore, 3 Science Drive 3, Singapore, 117543, Singapore

    Ryan P. A. Bettens

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Pallewela, G.N., Bettens, R.P.A. A DFT, TDDFT and QTAIM study of the acridine pincer ligand-based Ru(II) and Rh(III) complexes: detailed analysis of the metal-F bonding. Chem. Pap. 77, 47–61 (2023). https://doi.org/10.1007/s11696-022-02340-8

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