Related Experiment Video
Updated: Jan 20, 2026

Hydrogen Production and Utilization in a Membrane Reactor
Published on: March 10, 2023
How to Model Inter- and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry
Abstract:
This article presents the computation of both inter- and intramolecular hydrogen bond strengths from first-principles. Quantum chemical calculations conducted at the dispersion-corrected density functional theory level including free energy and solvation contributions are conducted for (i) one-to-one hydrogen-bonded complexes of alcohols to N-methyl pyrrolidinone measured by an infrared spectroscopy method and (ii) a set of experimental intramolecular hydrogen bond-forming phenol and pyrrole compounds, with intramolecular hydrogen bond strengths derived from a nuclear magnetic resonance method. The computed complexation free energies in solution show a correlation to experiment of R2 = 0.74 with a root mean square error of 4.85 kJ mol-1. The intramolecular hydrogen bonding free energies in solution show a correlation of R2 = 0.79 with a root mean square error of 5.51 kJ mol-1. The results of this study can be used as a guide on how to build reliable quantum chemical databases for computed hydrogen bonding strengths.
Related Concept Videos
Hydrogen Bonds
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
Hydrogen Bonds
Intermolecular vs Intramolecular Forces
Bonding and Strength of Aggregate
The Quantum-Mechanical Model of an Atom
Valence Bond Theory

