Are Various σ-Hole Bonds Steered by the Same Mechanisms?

Area of Science:

• Non-covalent interactions
• Supramolecular chemistry
• Computational chemistry

Background:

• Lewis acid-base complexes are fundamental in chemistry.
• Non-covalent interactions, including hydrogen bonds, are well-studied.
• Understanding novel bonding interactions like tetrel, pnicogen, chalcogen, and halogen bonds is crucial.

Purpose of the Study:

• To investigate Lewis acid-Lewis base complexes.
• To analyze relationships between different types of non-covalent bonds (tetrel, pnicogen, chalcogen, halogen bonds).
• To compare these interactions with well-established hydrogen bonds.

Main Methods:

• Utilizing the Quantum Theory of Atoms in Molecules (QTAIM) approach.
• Employing the Hybrid Variation-Perturbation Theory (HVPT).
• Performing calculations at the MP2/aug-cc-pVTZ level of theory.

Main Results:

• Identified numerous correlations within the studied σ-hole dimers.
• Demonstrated similarities between tetrel, pnicogen, chalcogen, and halogen bonds and hydrogen-bonded systems.
• Provided insights into the nature and relationships of these interactions.

Conclusions:

• Lewis acid-Lewis base complexes exhibit diverse bonding patterns.
• Tetrel, pnicogen, chalcogen, and halogen bonds share characteristics with hydrogen bonds.
• QTAIM and HVPT are effective tools for studying these complex interactions.