On the Underlying Source of Energetics of Bending of Hydrogen Bonds
Document Type
Article
Journal/Book Title
Journal of Molecular Structure: TheoChem
Publication Date
4-1992
Publisher
Elsevier
Volume
256
Issue
23
First Page
1
Last Page
16
Abstract
Quantum chemical methods are used to assess the importance of a number of factors contributing to H bond strength. The electrostatic component appears to reproduce fairly well the energetic cost of bending an H bond, either an ionic one such as (H2OH⋯OH2)+ or a neutral pair as in HOH⋯OH2. Expansion of the full Coulombic interaction into its multipole series yields insights into the underlying cause of these distortion energies, in addition to the fundamentally different clustering behavior of K+ and the nearly spherical NH+4. The correction to the electrostatic term that arises at the correlated level appears to be at least as important as dispersion, and to be considerably more anisotropic.
Recommended Citation
On the Underlying Source of Energetics of Bending of Hydrogen Bonds S. Scheiner J. Mol. Struct., Theochem 1992 256, 1-16.
Comments
http://www.sciencedirect.com/science/article/pii/016612809287154R
Publisher PDF is available for download through the link above.
Published by Elsevier in Journal of Molecular Structure.