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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
Polarization-induced σ-holes and hydrogen bonding
Matthias Hennemann1, Jane S Murray, Peter Politzer
1Computer-Chemie-Zentrum, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany.
Journal of Molecular Modeling
|October 22, 2011
Summary
The collinear polarizability of A-H bonds enhances hydrogen bonds by creating a stronger σ-hole on the hydrogen atom. This explains hydrogen bond directionality, cooperative effects, and blue-shifting phenomena in chemical interactions.
Area of Science:
- Chemical Physics
- Computational Chemistry
- Molecular Interactions
Background:
- Hydrogen bonds are crucial non-covalent interactions.
- Understanding factors influencing hydrogen bond strength and properties is essential.
Purpose of the Study:
- To investigate the role of collinear polarizability in A-H bonds within hydrogen bonds.
- To explain the origins of hydrogen bond directionality, cooperative effects, and blue-shifting.
Main Methods:
- Computational chemistry methods were employed.
- Analysis of the electronic structure and properties of A-H···B hydrogen bonds.
Main Results:
- Strong collinear polarizability of the A-H bond enhances the σ-hole on the donor hydrogen, strengthening the hydrogen bond.
- This polarization effect explains hydrogen bond directionality, cooperativity, and blue-shifting.
- A-H stretching frequency shifts correlate linearly with donor hydrogen atomic charge for elements in the same periodic row.
- Non-covalent interaction strength is highly sensitive to external electric fields.
Conclusions:
- Collinear polarizability is a key factor governing hydrogen bond strength and characteristics.
- The findings provide a deeper mechanistic understanding of hydrogen bonding phenomena.
- The study highlights the significant influence of external electric fields on non-covalent interactions.
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