Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions.

Journal Article (Journal Article)

Hydrogen bonds are of crucial relevance to many problems in chemistry, biology, and materials science. The recently developed NCI (noncovalent interactions) index enables real-space visualization of both attractive (van der Waals and hydrogen-bonding) and repulsive (steric) interactions based on properties of the electron density. It is thus an optimal index to describe the interplay of stabilizing and destabilizing contributions that determine stable minima on hydrogen-bonding potential-energy surfaces (PESs). In the framework of density-functional theory, energetics are completely determined by the electron density. Consequently, NCI will be shown to allow quantitative treatment of hydrogen-bond energetics. The evolution of NCI regions along a PES follows a well-behaved pattern which, upon integration of the electron density, is capable of mimicking conventional hydrogen-bond interatomic potentials.

Full Text

Duke Authors

Cited Authors

  • Contreras-García, J; Yang, W; Johnson, ER

Published Date

  • November 2011

Published In

Volume / Issue

  • 115 / 45

Start / End Page

  • 12983 - 12990

PubMed ID

  • 21786796

Pubmed Central ID

  • 21786796

Electronic International Standard Serial Number (EISSN)

  • 1520-5215

International Standard Serial Number (ISSN)

  • 1089-5639

Digital Object Identifier (DOI)

  • 10.1021/jp204278k


  • eng