Estimating the Hydrogen Bond Energy

• DOI: 10.1021/jp103470e
• Publication Date: 2010-08-13T20:37:35Z
• Authors: Katharina Wendler; Jens Thar; Stefan Zahn; Barbara Kirchner
• Keywords: Low-barrier hydrogen bond; Cooperativity; Bond energy; Sextuple bond; Single bond; Natural bond orbital; Acceptor

First, different approaches to detect hydrogen bonds and evaluate their energies are introduced newly or extended. Supermolecular interaction of 256 dimers, each containing one single bond, were correlated various descriptors by a fit function depending both on the donor acceptor atoms bond. On hand, orbital-based parameters as two-center three-center shared electron number, products ionization potentials numbers, natural bond orbital energy. other integral examined acceptor-proton distance, angle, IR frequency shift donor-proton stretching vibration. Whereas an energy dependence 1/r3.8 was established, no correlation found for angle. Second, functions applied in polypeptides, amino acid water cluster, thus reliability is demonstrated. Employing assign intramolecular several side chain CH···O CH···N detected fly. Also, describe rather well intermolecular dimers cooperativity clusters.