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.
Highlights
Hydrogen bonds (HBs) are non-covalent interactions responsible for the peculiar physicochemical properties of diverse materials such as water and proteins.[1,2] D–H/A, where D is the donor atom and A stands for the acceptor atom or region, is the customary representation of an HB
First we notice that independently of the level of theory used for calculating the interaction energies, it is clear that the formation of the HXN/HXN dimers and the HNC/HNC one is energetically favorable, at least at 0 K
We notice that the basis set superposition error (BSSE) corrected interaction energies are quite similar to these calculated with the complete basis set (CBS) total energies, except for the systems containing the two heaviest atoms here investigated, Sn and Pb
Summary
Hydrogen bonds (HBs) are non-covalent interactions responsible for the peculiar physicochemical properties of diverse materials such as water and proteins.[1,2] D–H/A, where D is the donor atom and A stands for the acceptor atom or region, is the customary representation of an HB. In these set of dimers the largest interaction energy is predicted to be À7.11 kcal molÀ1 for HNC/HNC and the lowest À2.67 kcal molÀ1 for HSnN/HSnN at the CCSD(T)/CBS level of theory.
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