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Hydrogen Bonds

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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...

Hydrogen Bonds

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Related Experiment Video

Updated: Jun 23, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Hydrogen bonding, electrostatic potential, and molecular design.

Peter W Kenny¹

¹AstraZeneca, Alderley Park, Macclesfield SK10 4TG, UK. pwk.pub.2008@gmail.com

Journal of Chemical Information and Modeling

|April 23, 2009

Summary

This summary is machine-generated.

A new descriptor, V(alpha)(r), effectively predicts hydrogen bond acidity by measuring electrostatic potential near the hydrogen atom. This method offers insights into various hydrogen bonding interactions and aids in developing better computational models.

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Published on: February 15, 2016

Area of Science:

Computational Chemistry
Molecular Modeling
Physical Chemistry

Background:

Hydrogen bonding is crucial in chemistry and biology.
Predicting hydrogen bond acidity accurately is challenging.
Existing methods may not fully capture the nuances of electrostatic interactions.

Purpose of the Study:

Introduce and validate the V(alpha)(r) descriptor for hydrogen bond acidity.
Explore the utility of molecular electrostatic potential in understanding hydrogen bonding.
Investigate the impact of hydrogen bonds on molecular properties.

Main Methods:

Definition and calculation of the V(alpha)(r) descriptor.
Utilizing electrostatic potential at a specific distance (r) from the donor hydrogen.
Application of V(alpha)(r) and V(min) to model various hydrogen bonding systems.

Main Results:

V(alpha)(r) is a strong predictor of hydrogen bond acidity, particularly at r = 0.55 A.
Molecular electrostatic potential provides insights into lactam self-association, DNA base pairing, and bioisosterism.
Quantified the effects of hydrogen bond formation on other donor strengths.

Conclusions:

The V(alpha)(r) descriptor offers a valuable tool for modeling hydrogen bond acidity.
Molecular electrostatic potential is key to understanding complex hydrogen bonding phenomena.
Findings have implications for atomic charge derivation and polarizable force field development.