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Yet another perspective on hole interactions, part II: lp-hole vs. lp-hole interactions
Rahul Shukla1, Dongkun Yu2, Tiancheng Mu2
1NCI Laboratory, Department of Chemistry, GITAM School of Science, GITAM (Deemed to be University), Visakhapatnam, 530045, A.P., India. rshukla2@gitam.edu.
Physical Chemistry Chemical Physics : PCCP
|February 27, 2023
Summary
This study investigates lone-pair holes (lp-holes), which are regions opposite an atom's lone pair. Researchers explored their participation in lone-pair hole interactions using various molecular systems.
Area of Science:
- Computational Chemistry
- Chemical Physics
- Molecular Interactions
Background:
- Extensive research exists on sigma (σ) and pi (π) holes in hole interactions (HIs).
- Lone-pair holes (lp-holes), located opposite an atom's lone-pair region, are less understood.
- Understanding lp-holes is crucial for a comprehensive view of non-covalent interactions.
Purpose of the Study:
- To investigate the origin and properties of lone-pair holes.
- To determine the extent to which lp-holes participate in lone-pair hole interactions.
- To expand the understanding of hole interactions beyond traditional σ and π holes.
Main Methods:
- Theoretical calculations on various molecular systems.
- Analysis of electron density and electrostatic potentials.
- Examination of representative systems like X₃N/P⋯F⁻, F-Cl/Br/I⋯H₃P⋯NCH, and H₃B-NBr₃.
Main Results:
- Demonstrated the existence and characteristics of lp-holes in the studied systems.
- Provided evidence for the participation of lp-holes in specific intermolecular interactions.
- Quantified the contribution of lp-holes to the overall interaction energy.
Conclusions:
- Lone-pair holes are a significant feature in certain molecular systems.
- These lp-holes can actively participate in stabilizing intermolecular complexes.
- The findings broaden the scope of hole interactions and their role in molecular recognition and chemistry.
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