Hydrogen bonding capabilities of group 14 homologues of HCN and HNC

摘要

This study is directed towards assessing hydrogen bond acceptor/donor capabilities of heavier group 14 homologues of HCN and HNC. A structural, energetic and topological study using ab initio (MP2, CCSD(T)), electrostatic potential (EP) and quantum theory of atoms in molecules (QTAIM) methodologies was carried out on HNX/HNX and HXN/HXN dimers and their respective monomers, where X = C, Si, Ge, Sn and Pb. The obtained results suggest the presence of weak hydrogen bonds in both kinds of complexes, and remarkably Ge and Sn act as unconventional hydrogen donors.