Complex formation between diatomic halogens(interhalogens) and 2,2:6,2-terpyridine was computationally studied at M06-2X/def2-TZVP level of theory. Relaxed potential energy scans were performed to identify preliminary minima on the potential energy surfaces for the molecular complexes of 1 : 1, 2 : 1 and 3 : 1 composition, followed by geometry optimization without constraints. Obtained results indicate that the stability of molecular complexes decreases in order 1 : 1 > 2 : 1 > 3 : 1, and all complexes, with the exception of ICl, are thermodynamically unstable both in the gas phase and in the nonpolar solvent CCl4 already at room temperature.
Pomogaeva et al. (Thu,) studied this question.