Comparative studies on group III σ-hole and π-hole interactions

Area of Science:

• Computational chemistry
• Quantum chemistry
• Intermolecular forces

Background:

• σ-holes and π-holes are non-covalent interaction regions.
• Group III elements (Al, Ga, In) exhibit these electronic properties.

Purpose of the Study:

• Compare σ-hole interactions in M2H6 complexes with π-hole interactions in MH3 complexes.
• Analyze the nature and strength of these interactions.

Main Methods:

• Computational modeling of bimolecular complexes (M2H6···NH3 and MH3···N2P2F4).
• Analysis of interaction energies and their components (electrostatic, polarization).

Main Results:

• Both σ-hole and π-hole interactions are partial-covalent.
• π-hole interactions are stronger than σ-hole interactions.
• Electrostatic energy is the primary contributor, followed by polarization energy.

Conclusions:

• The strength of π-hole interactions surpasses that of σ-hole interactions.
• Electrostatic contributions dominate σ-hole interactions, while polarization effects are more significant in π-hole interactions.