Quantitative Investigation of Intermolecular Te···A (A = π/Te/H) Interactions in Organotellurium Compounds from the Cambridge Structural Database

Chalcogen bonds, which involve the interaction of an electrophilic region associated with a chalcogen atom and a nucleophilic region in an adjacent atom, have emerged as a new frontier in supramolecular chemistry. In this study, the formation of tellurium (Te)-containing chalcogen bonds along with weak hydrogen-bonds has been demonstrated, via an investigation of the crystal structures, obtained from the Cambridge Structural Database (CSD). A statistical analysis of the occurrence of short and directional tellurium-centered contacts in organic molecules, namely, Te···Te, Te···C, and Te···H–C, has been performed. This was followed by the analysis of molecular electrostatic potentials, a Hirshfeld surface analysis, the three-dimensional deformation densities, and the energetics associated with the existence of different interactions in tellurium-containing molecules, having a diverse array of functional groups. Our findings indicate that Te functions as a σ-hole chalcogen bond donor, engaging with the nucleophilic π-rich system that functions as a chalcogen bond acceptor. This is an important supramolecular feature that governs the packing of molecules in the crystalline state, in addition to the presence of other tellurium-centered contacts. Thus, the current study is an attempt to consider the potential of Te-containing compounds, showing simultaneous chalcogen bond "donor" and "acceptor" characteristics, in the design of new materials.