Issue 1, 2000

Are all short O–H···O contacts hydrogen bonds? A quantitative look at the nature of O–H···O intermolecular hydrogen bonds

Abstract

The hydrogen-bonded nature of short O–H···O contacts has been investigated by comparing the components of the intermolecular interaction energy in the O–H···O contacts present in the H2O···H2O, H2O···(OH) and (OH)···(OH) model dimers, and then in the more chemically significant H2C2O4···H2C2O4, H2C2O4···(HC2O4) and (HC2O4)···(HC2O4) dimers, oriented as in the crystal of KHC2O4. The energy components were computed by means of intermolecular perturbation theory (IMPT). The inter-anion contacts are found to be repulsive due to the dominant repulsive character of the electrostatic term, the strongest terms in all dimers analyzed in this work. The same term is attractive in the neutral O–H···O and even stronger in the charge assisted O–H···O contacts, whose hydrogen-bonded character is well known.

Article information

Article type
Letter
Submitted
24 Sep 1999
Accepted
17 Nov 1999
First published
04 Jan 2000

New J. Chem., 2000,24, 5-8

Are all short O–H···O contacts hydrogen bonds? A quantitative look at the nature of O–H···O intermolecular hydrogen bonds

J. J. Novoa, I. Nobeli, F. Grepioni and D. Braga, New J. Chem., 2000, 24, 5 DOI: 10.1039/A907732D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements