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Issue 1, 2000
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Are all short O–H···O contacts hydrogen bonds? A quantitative look at the nature of O–H···O intermolecular hydrogen bonds

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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.

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Publication details

The article was received on 24 Sep 1999, accepted on 17 Nov 1999 and first published on 04 Jan 2000


Article type: Letter
DOI: 10.1039/A907732D
Citation: New J. Chem., 2000,24, 5-8
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    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

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