The Potential Function in Short O-H⋯O Bonds. Experimental Evidence and AB Initio Modelling
Short hydrogen bonds (D⋯A distance 2.5 Å) are either symmetric (e.g. acetamide hydrochloride1) or asymmetric (e.g. the hydrogen maleate ion in different metal derivatives2). Neutron studies at different temperatures of the Mg salt of the hydrogen maleate ion indicated no proton disorder3, so a double well potential is not self-evident. Moreover, the alternative H-sites (reversing donor and acceptor) are in general situated in a “forbidden” region of the repulsive constraints plots4.
KeywordsActa Cryst Coordinate Water Molecule Harmonic Potential Harmonic Model Metal Derivative
- 1.J. C. Speakman, M. S. Lehmann, J. R. Allibon and D. Semmingsen, Acta Cryst. B37, 2098–2100 (1981).Google Scholar
- 2.G. Olovsson, I. Olovsson and M. S. Lehmann, Acta Cryst. C40, 1521–1526 (1981).Google Scholar
- 3.F. Vanhouteghem, A. T. H. Lenstra and P. Schweiss, Acta Cryst. B43, 523–528 (1987).Google Scholar