Structural adaptability and hydrogen bonding in a dissymmetric pyrimidine thioether ligand

Area of Science:

• Coordination Chemistry
• Supramolecular Chemistry
• Crystallography

Background:

• Dissymmetric ligands are valuable for coordinating multiple acceptors.
• Thioether N,N'-bidentate ligands offer unique coordination properties.

Purpose of the Study:

• Synthesize and characterize a novel dissymmetric thioether N,N'-bidentate ligand (L1).
• Investigate the structural and hydrogen bonding properties of L1, its hydrated form, protonated salt, and a cobalt(II) complex.
• Explore the implications of structural insights for designing ion-sensing ligands.

Main Methods:

• Single-crystal X-ray diffraction for structural determination.
• Hirshfeld surface analysis to study intermolecular interactions.
• Chemical synthesis of the ligand and its derivatives.

Main Results:

• Successful synthesis of the dissymmetric thioether ligand (L1), its hydrated form, protonated nitrate salt, and a cobalt(II) complex.
• X-ray diffraction confirmed the structures of all four compounds.
• Hirshfeld analysis showed unengaged hydrogen bond donors/acceptors in L1 and its hydrate, with full engagement upon protonation or metal coordination.

Conclusions:

• Protonation and metal coordination induce significant conformational changes in L1.
• These conformational changes optimize hydrogen bonding, crucial for molecular recognition.
• The findings provide a basis for designing advanced ligands for ion-sensing technologies.