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. M
edium effects were simulated by the Polarisable Continuum Model of Tomasi e
t al. Obtained results (hydrogen bond energy -1.28 kcal/mol, nitrogen - ben
zene distance 3.85 Angstrom) 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.