Title

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

DOI

10.1016/0166-1280(92)87154-R

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.

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.

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