Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study

Selenium based diaryl dichalcogenides are compounds that are receiving attention in organic synthesis as eco‐friendly oxidation agents as well as in pharmaceutical chemistry, where, together with tellurium‐based derivatives, are appealing drugs mainly for their antioxidant properties. A benchmark study to establish optimal density functional theory (DFT) methods for the description of their molecular and electronic structure as well as for their energetics is presented here. Structural features, such as the orientation of the phenyl rings, as well as energetic aspects, i.e., the chalcogen‐chalcogen bond strength, are discussed, with the aim of applying the novel insights to quantum mechanics‐based investigations of their reactivity and to facilitate drug design. © 2016 Wiley Periodicals, Inc. A benchmark study to establish optimal density functional theory (DFT) methods for the description of the structure and energetics of diaryldichalcogenides is performed to allow rigorous mechanistic studies and facilitate antioxidant drug design.