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Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence
Mehdi D Esrafili1, Parisasadat Mousavian2
1Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh 5513864596, Iran. esrafili@maragheh.ac.ir.
Molecules (Basel, Switzerland)
|October 18, 2018
Summary
This study explores strong tetrel-bond interactions involving group-14 elements. Charge-assisted tetrel bonds exhibit significant strength and covalent character, with experimental evidence supporting their existence.
Area of Science:
- Supramolecular Chemistry
- Material Science
- Computational Chemistry
Background:
- Tetrel-bonding interactions, involving group-14 elements as Lewis acids, are gaining attention for their applications.
- Understanding these noncovalent interactions is crucial for designing new materials and supramolecular assemblies.
Purpose of the Study:
- To characterize the geometry, strength, and bonding properties of strong tetrel-bond interactions.
- To investigate charge-assisted tetrel-bonded complexes involving group-14 elements.
Main Methods:
- Ab initio calculations were performed.
- Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) approaches were used for analysis.
- Experimental evidence was provided for crystalline phases.
Main Results:
- Anionic tetrel-bonded complexes showed interaction energies ranging from -16.35 to -96.30 kcal/mol.
- The M atom in these complexes is generally hypervalent (pentavalent).
- QTAIM analysis confirmed strong tetrel-bonding interactions with covalent character.
Conclusions:
- Charge-assisted tetrel-bond interactions are strong and possess covalent characteristics.
- Orbital interactions play a key role in cationic tetrel-bonded complexes.
- Experimental evidence supports the existence of these interactions in the crystalline phase.
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