Enhancing chalcogen bonding by metal coordination.
Rosa Maria GomilaAntonio BauzáAntonio FronteraPublished in: Dalton transactions (Cambridge, England : 2003) (2022)
This manuscript shows that chalcogen bonding (ChB) interactions are enhanced by the coordination of the chalcogen atom to metal centers as evidenced using DFT calculations (PBE0-D3/def2-TZVP level of theory). X-ray structures retrieved from the Cambridge Structural Database (CSD) are used to support the enhanced ability of Se and Te-atoms coordinated to transition metals to participate in ChBs, eliminating the necessity to use strong electron-withdrawing groups bonded to the Ch atom. Orbital analysis performed using the natural bond orbital (NBO) technique discloses a large LP → σ* contribution, especially for anionic electron donors. In one example, the new σ-hole that is generated upon complexation (opposite to the Ch-M bond) plays a crucial role in the solid state, promoting the formation of infinite 1D polymers.
Keyphrases
- electron transfer
- solid state
- molecular dynamics
- density functional theory
- solar cells
- high resolution
- room temperature
- electron microscopy
- molecular dynamics simulations
- emergency department
- computed tomography
- human health
- magnetic resonance imaging
- molecular docking
- risk assessment
- magnetic resonance
- health risk
- ionic liquid
- mass spectrometry
- drinking water