Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics

Overview

Journal J Phys Chem A

Publisher American Chemical Society

Specialty Chemistry

Date 2011 Jul 23

PMID 21777012

Citations 22

Authors

Franck Fuster

Slawomir J Grabowski

Affiliations

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Abstract

B3LYP/aug-cc-pVTZ calculations were performed on the species with intramolecular O-H···O hydrogen bonds. The Quantum Theory of Atoms in Molecules (QTAIM) and the Electron Localization Function (ELF) method were applied to analyze these interactions. Numerous relationships between ELF and QTAIM parameters were found. It is interesting that the CVB index based on the ELF method as well as the total electron energy density at the bond critical point of the proton-acceptor distance (H(bcp)) may be treated as universal descriptors of the hydrogen bond strength, they are also useful to estimate the covalent character of this interaction. There are so-called resonance-assisted hydrogen bonds (RAHBs) among the species analyzed here. It was found that there are not any distinct differences between RAHBs and the other intramolecular hydrogen bonds.

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