Cooperative and diminutive interplay between the sodium bonding with hydrogen and dihydrogenbondings in ternary complexes of NaC3N with HMgH and HCN (HNC)

Ternary complexes of NaC3N with HMgH and HCN (HNC) are connected by sodium, hydrogen anddihydrogen bonds. Molecular geometries and interaction energies of dyads and triads are investigated at theMøllerPlesset perturbation theory of the second order/aug-cc-pVDZ computational level. Particular attention is paid toparameters, such as cooperative energies and many-body interaction energies. Triads with the HMgH molecule locatedat the end of the chain show an energetic cooperativity ranging between −2.13 and −10.53 kJ.mol−1. When the HMgHmolecule is located in the middle, the obtained cluster is diminutive with an energetic effect with values 4.39 and 6.77kJ mol−1. The electronic properties of the complexes are analysed using parameters derived from the atoms inmolecules methodology.

Keywords:

hydrogen bonding , sodium bonding , dihydrogen bonding , cooperativity