Parametrization of a Force Field for Te−N Secondary Bonding Interactions and Its Application in the Design of Supramolecular Structures Based on Heterocyclic Building Blocks

1,2,5-Telluradiazole rings have a remarkably strong tendency toward association through Te−N secondary bonding interactions in the solid state. The reproducibility of the bond lengths and angles in the known crystal structures allowed the parametrization of an anharmonic force field to accommodate both the inter- and intramolecular Te−N bonds. The new parameters were tested against published crystal structures and were able to accurately …