Hydrogen Bonds in Bis(1H-benzimidazole-κN3)cadmium(II) Dibenzoate: Hirshfeld Surface Analysis and AIM Perspective

Abstract

The coordination complex bis(1H-benzimidazole-κN3)cadmium(II) dibenzoate has been synthesized and characterized by single crystal diffraction analysis. Cadmium center is six coordinated and formed a distorted octahedron coordinated geometry. The Hirshfeld analysis shows that in the dnorm-surface of the compound, there are dark red spots near the hydrogen-bonds acceptor and donor atoms, while intermolecular interactions result in faint-red spots. The AIM analysis was performed, there exist a BCP in each N(C)–H∙∙∙O hydrogen bond, the bond paths also can be seen, the |V(b)|/G(b) < 1 and the H(b) > 0, the interaction is indicative of being a closed shell. The TG results are consistent with the X-ray diffraction structure.

Synthesis, SC XRD Based Structure Elucidation, Supramolecular Assembly Exploration Via Hirshfeld Surface Analysis, Computational and QTAIM Study of Functionalized Anilide

“…The contacts for which the distance between the interacting atoms is equal to the sum of the van der The intermolecular interactions can be further explored with the utilization of two-dimensional fingerprint plots which is a key analysis to separately identify and quantify the interatomic contacts. [37][38][39][40] Figure 6a is the 2D fingerprint plot for overall interactions on which short interactions contacts are shown by large spikes. In most crystal structures of organic compounds, H•••H contacts are the most significant contributors in the crystal packing but in our case, the O•••H contacts are the most significant contributors in the crystal packing with a percentage contribution of 39.8% (Figure 6b).…”