Chapter 17: Computational Methods to Study Chalcogen Bonds

Chalcogen bonds (ChB) are acknowledged to be an influential noncovalent interaction between an electron-deficient chalcogen (donor) and a Lewis base (acceptor). While a general agreement in classifying ChB among σ-hole interactions holds, the relative contribution of covalency, electrostatic, and dispersion factors is still under debate because of the different views that different computational approaches and theoretical models put forward. A comparative analysis of the computational approaches used to describe the nature of ChB is presented along with an overview of the interacting systems investigated as model cases.