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

Abstract

We present a detailed DFT analysis on structure, interaction energy and nature of bifurcated chalcogen bonds formed between XCY molecule (X=O, S; Y=S, Se and Te) and 1,2-dihydroxybenzene or 1,2-dimethoxybenzene. The interaction energy for these complexes varies in a relatively narrow range, between −1.96 and −6.91kcal/mol. In order to shed light on the nature of bifurcated chalcogen bonds, molecular electrostatic potential and quantum theory of atoms in molecules analyses are performed. Cooperative effects between two-center and bifurcated chalcogen bonds interactions are also investigated.