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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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π-Hole spodium bonding in tri-coordinated Hg(II) complexes
Rosa M Gomila1, Antonio Bauza2, Tiddo J Mooibroek3
1Universitat de les Illes Balears, Serveis Científico Tècnics, Crta. de Valldemossa km. 7.5, 07122 Palma de Mallorca, Baleares, Spain.
Dalton Transactions (Cambridge, England : 2003)
|May 26, 2021
Summary
This study highlights the role of π-hole bonding in mercury(II) complexes. These interactions act as a structural guide in crystals, with T-shaped HgX3 complexes serving as directional π-hole donors.
Area of Science:
- Inorganic Chemistry
- Supramolecular Chemistry
- Crystallography
Background:
- Tri-coordinated planar mercury(II) complexes are common structural motifs.
- Noncovalent interactions play a crucial role in dictating crystal packing and molecular assembly.
- Understanding these interactions is key to designing novel materials and predicting structures.
Purpose of the Study:
- To investigate and highlight the significance of π-hole bonding in mercury(II) complexes.
- To demonstrate the role of π-hole interactions as a structural guiding force in Hg(II)X3 crystal structures.
- To analyze the directional properties of these interactions.
Main Methods:
- Analysis of selected Hg(II)X3 structures.
- Characterization using Quantum Theory of Atoms in Molecules (QTAIM).
- Noncovalent Interaction (NCI) plot index analysis.
- Examination of the Cambridge Structural Database (CSD).
Main Results:
- π-hole spodium bonding is an important interaction in tri-coordinated planar Hg(II) complexes.
- Hg(II)X3 structures are predominantly T-shaped.
- These T-shaped structures act as directional π-hole donors for electron-rich atoms.
- QTAIM and NCI analyses confirm the nature of these noncovalent interactions.
Conclusions:
- π-hole bonding is a significant factor in the crystal engineering of mercury(II) complexes.
- The T-shaped geometry of HgX3 units facilitates directional π-hole donation.
- This understanding can aid in the rational design of crystalline materials.
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