The influence of the OHO angle on the proton valency in inter- and intra-molecular hydrogen bonds
2010 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 968, no 1-3, 48-51 p.Article in journal (Refereed) Published
The influence of the OHO angle in the hydrogen bond on the potential-energy surface has been studied. The OHO angle has been artificially changed from 140 degrees to 180 degrees to study the influence of the angle on the location of the energy minimum relative to QMRC, the minimum energy reaction path, and BORC, the bond-order reaction path. In the intermolecular hydrogen bond QMRC and BORC are identical, independent on the OHO angle. The intramolecular hydrogen bond is very sensitive to a change in the OHO angle. The agreement between the theoretical results is confirmed by available experimental neutron data.
Place, publisher, year, edition, pages
2010. Vol. 968, no 1-3, 48-51 p.
Hydrogen bond, Potential-energy surface, Bond-order reaction path
Research subject Chemistry with specialization in Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-139707DOI: 10.1016/j.molstruc.2010.01.018ISI: 000276653300008OAI: oai:DiVA.org:uu-139707DiVA: diva2:381901