Hydrogen bonding capabilities of group 14 homologues of HCN and HNC.

ABSTRACT: 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.

SUBMITTER: Bautista-Renedo JM 

PROVIDER: S-EPMC9060874 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature