Pi Arene Chalcogen bonding - Modeling and Analysis

Chalcogen Bonding is a non-covalent interaction like Hydrogen and Halogen bonds. The goal of this Thesis work is the rigorous description of chalcogen bonding with aromatic substrates, i.e., benzene, substituted benzenes and polycyclic aromatic systems. The computational approach here adopted combines accurate Density Functional Theory calculations with a fragment- based energy decomposition scheme called Activation Strain Analysis /Energy Decomposition Analysis. Information on molecular geometries and energetics will be used to interpret structural data collected in proteins