R. M. Minyaev, V. I. Minkin, T. N. Gribanova, A. G. Starikov, “Double π- and σ-hydrogen bonding in formic acid complexes with pyrrole and imidazole: an <i>ab initio</i> and density functional theory study”, Mendeleev Commun., 2003, Volume 13, Issue 5,Pages <nobr>207

Double π- and σ-hydrogen bonding in formic acid complexes with pyrrole and imidazole: an ab initio and density functional theory study

R. M. Minyaev, V. I. Minkin, T. N. Gribanova, A. G. Starikov

Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation

Abstract: Ab initio [MP2(fu)/6-311++G^**] and DFT (B3LYP/6-311++G^**) calculations predict that the cyclic 1:1 complexes of formic acid with pyrrole or imidazole are stabilised by non-conventional double hydrogen σ- and π-bonds.

Language: English

DOI: 10.1070/MC2003v013n05ABEH001820