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

We present a detailed DFT study on structure, interaction energy and nature of bifurcated chalcogen bondsformed between XCY molecule (X = O, S; Y = S, Se and Te) and 1,2-dihydroxybenzene or 1,2-dimethoxybenzene.The interaction energies for these complexes are in the range of -1.96 to -6.91 kcal/mol. To better understand the natureof bifurcated chalcogen bonds, molecular electrostatic potential and quantum theory of atoms in molecules analyses areperformed.

Keywords:

Bifurcated Chalcogen bond , σ-hole , Electrostatic potential , DFT , AIM