Theoretical Investigation of Normal to Strong Hydrogen Bonds

Abstract

We review our theoretical work done on a variety of different chemical systems, which show different H-bonding characteristics. The systems include water clusters, its interactions with polar molecules and π -systems, organic nanotubes, enzymes, and ionophores/receptors. Special features of normal, short, short strong, and π -type H-bonding interactions in these systems are discussed in terms of structures, interaction energies, and spectra.

Bindungsmechanismen in supramolekularen Komplexen

“…Stärkere Brücken haben einen zunehmend kovalenten Charakter und tendieren zu mehr kooperativen Effekten durch gegenseitige Polarisierung der Gruppen. [320] In schwächeren Komplexen dominiert der elektrostatische Anteil, auch in vielen Brücken mit ionischen Partnern. [321] Dadurch erklärt sich die relative große Toleranzbreite des Zusammenhangs zwischen Bindungsstär-ke und Geometrie der D···H···A-Anordnung.…”

Interplay of thermochemistry and Structural Chemistry, the journal (volume 16, 2005) and the discipline

“…In the review by Pak et al [75], theoretical results are reported for many different chemical systems (gas phase water clusters, organic nanotubes, enzymes, and receptors), which exhibit wide variety of different hydrogen bonding characteristics such as normal, short, short strong, and p-type hydrogen bonds. The use of ab initio calculations is summarized.…”

The twentieth year in Structural Chemistry

“…Quantum chemical calculations can be used to characterize hydrogen bonds in many ways beyond the experimental possibilities. A comprehensive work published in Structural Chemistry involving theoretical investigation of hydrogen bonding was reported by Pak et al [47]. Their review included numerous chemical systems showing normal to strong hydrogen bonds: water clusters, interaction of water with polar molecules and psystems, interactions in organic nanotubes, enzyme catalysis, and host-guest interactions.…”