Chapter 17: Computational Methods to Study Chalcogen Bonds
Published:15 Feb 2023
M. Arca, G. Ciancaleoni, and A. Pintus, in Chalcogen Chemistry: Fundamentals and Applications, ed. V. Lippolis, C. Santi, E. J. Lenardão, and A. L. Braga, The Royal Society of Chemistry, 2023, ch. 17, pp. 476-493.
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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.