Hydrogen bonding strength—measures based on geometric and topological parameters

Abstract Different methods of estimating H‐bond strength are presented. The studies are based on the results of MP2/6–311++G** calculations and the binding energies are corrected for the basis set superposition error (BSSE). The wavefunctions were further applied to localize bond critical points and ring critical points. The characteristics based on the Bader theory are also applied as indicators and measures of hydrogen bonding. This study compares samples of different compounds. The H‐bond strength measures such as the proton–acceptor distance (H···Y), the length of the proton donating bond, the electron density at H···Y bond critical point, the H‐bond energy and others are analysed. The case of the intramolecular hydrogen bonding is also analysed, and its special characteristics are given. Copyright © 2003 John Wiley & Sons, Ltd.