Article
On the Underlying Source of Energetics of Bending of Hydrogen Bonds
Journal of Molecular Structure: THEOCHEM
(1992)
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.
Keywords
- underlying,
- source,
- energetics,
- bending,
- hydrogen bonds
Disciplines
Publication Date
January 1, 1992
Citation Information
On the Underlying Source of Energetics of Bending of Hydrogen Bonds
S. Scheiner
J. Mol. Struct., Theochem 1992 256, 1-16.