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An unexpected dynamic diasteromerism in a bistridentate Ru(II) complex [Ru(DQPz)2]2+ of the new tridentate ligand bis(quinolinyl)-1,3-pyrazole (DQPz) is quantitatively investigated using nuclear magnetic resonance and density functional theory. The results highlight the advantages of ligands of lower symmetry to quantify ground state conformational dynamics, which could impact processes such as light-harvesting and catalysis.
The unsymmetrical nature of a new tridentate ligand bis(quinolinyl)-1,3-pyrazole (DQPz) is exploited in a bistridentate Ru(II) complex [Ru(DQPz)2]2+ to elucidate an unexpected dynamic diastereomerism. Structural characterization based on a combination of nuclear magnetic resonance spectroscopy and density functional theory calculations reveals the first quantifiable diastereomerization dynamics for Ru complexes with fully conjugated tridentate heteroaromatic ligands. A mechanism that involves a large-scale twisting motion of the ligands is proposed to explain the dynamic interconversion between the observed diastereomers, and the analysis of both experiments and calculations reveals a potential energy landscape with a transition barrier for the diastereomerization of ∼70 kJ mol–1. The structural flexibility demonstrated around the central transition metal ion has implications for integration of complexes into catalytic and photochemical applications.
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