Bifurcated chalcogen bonds: A theoretical study on the structure, strength and bonding properties

- A detailed DFT analysis on structure, interaction energy and nature of bifurcated chalcogen bonds is performed.
- The interaction energy for these complexes varies in a relatively narrow range, between −1.96 and −6.91 kcal/mol.
- In the multi-component complexes, bifurcated chalcogen bond can interplay with the coexisting two-center chalcogen bond.