Journal
INORGANICA CHIMICA ACTA
Volume 518, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.ica.2020.120236
Keywords
Nitrogen-based chelates; Complex shape; Platinum(II); Copper(II); Isomerization
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Funding
- Compute Ontario
- Compute Canada
- Natural Sciences and Engineering Research Council [315311-2013]
- Agence Nationale de la Recherche, G4Access project
- Canadian Foundation for Innovation
- Queen's University
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This study explores the isomerization process of square planar platinum(II) complexes composed of two different length bidentate ligands, using various analytical techniques to analyze their potential impact on interactions with biomolecules.
When constructed out of two identical, dissymmetrical, bidentate ligands, square planar platinum(II) complexes may take the form of two isomers, with either 'head-to-head' (HH) or 'head-to-tail' (HT) orientations. These two isomers display a different footprint which may impact their respective ability to interact with natural bio-molecules. Such a platinum(II) complex composed of two 3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-alpha]pyridine chelates has recently been reported as an excellent guanine quadruplex (G4) binder, with a crystal structure that reveals one binder on each G4 face. However the resolution of the nucleic acid crystal structure does not allow to definitively identify which isomer resides at the 5' G4 end. This manuscript explores the energetic, kinetic and structural aspects of the isomerization between the HH and HT isomers, using Density Functional Theory (DFT) calculations of energy and geometry, H-1 NMR and UV-visible spectroscopies, and X-ray crystallography, with the assistance of the more labile copper(II) surrogate, and using an analogous CH-containing ligand as control.
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