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Hydrogen bonding strength—measures based on geometric and topological parameters
Author(s) -
Grabowski Sławomir Janusz
Publication year - 2004
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.685
Subject(s) - chemistry , intramolecular force , hydrogen bond , wave function , computational chemistry , bond energy , ring (chemistry) , atoms in molecules , proton , binding energy , bond length , critical point (mathematics) , bond strength , low barrier hydrogen bond , molecule , atomic physics , quantum mechanics , stereochemistry , physics , geometry , mathematics , organic chemistry , adhesive , layer (electronics)
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.