Jože Koller
Faculty of Chemistry and Chemical Technology, University of Ljubljana, Slovenija
 

Abstract

The unconventional hydrogen bond involving the amino group as proton donor and benzene ring as proton acceptor was studied on the B3LYP/6–31G level. Medium effects were simulated by the Polarisable Continuum Model of Tomasi et al. Obtained results (hydrogen bond energy -1.28 kcal/mol, nitrogen - benzene distance 3.85 Å) were discussed and compared with the data from the literature. To our knowledge this is the first attempt of treating the amino/benzene hydrogen bond with the inclusion of the medium.