Metal Coordination Enhances Chalcogen Bonds: CSD Survey and Theoretical Calculations

International Journal of Molecular Sciences

Antonio Frontera¹  Antonio Bauza¹ 

[1] Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma de Mllorca, Baleares, Spain;

关键词: σ-hole interactions;    chalcogen bonding;    supramolecular chemistry;    DFT study;    metal coordination;   

DOI  :  10.3390/ijms23084188

来源: DOAJ

【 摘 要 】

In this study the ability of metal coordinated Chalcogen (Ch) atoms to undergo Chalcogen bonding (ChB) interactions has been evaluated at the PBE0-D3/def2-TZVP level of theory. An initial CSD (Cambridge Structural Database) inspection revealed the presence of square planar Pd/Pt coordination complexes where divalent Ch atoms (Se/Te) were used as ligands. Interestingly, the coordination to the metal center enhanced the σ-hole donor ability of the Ch atom, which participates in ChBs with neighboring units present in the X-ray crystal structure, therefore dictating the solid state architecture. The X-ray analyses were complemented with a computational study (PBE0-D3/def2-TZVP level of theory), which shed light into the strength and directionality of the ChBs studied herein. Owing to the new possibilities that metal coordination offers to enhance or modulate the σ-hole donor ability of Chs, we believe that the findings presented herein are of remarkable importance for supramolecular chemists as well as for those scientists working in the field of solid state chemistry.

【 授权许可】

Unknown