Computational chemistry of non-covalent interaction and its application in chemical catalysis

摘要: Unconventional non-covalent interactions such as halogen, chalcogen, and tetrel bonds are gaining interest in several domains including but not limited to drug design, as well as novel catalyst design. Non-covalent interactions are known as weak forces of interactions when they are considered on an individual basis, but on a molecular basis, these effects become important such that their prevalence can be seen in the construction of large biomolecules like proteins, DNA and RNA. In this work, the fundamental aspects of these interactions are looked upon using ab initio and Density Functional Theory (DFT). An essential aspect of chalcogen bonds involving Sulfur as donor atom with nitrogen, oxygen and π-system as electron sources was examined. These bonds are strong with binding energy that varies from a minimum of 3 kcal/mol in some π-system to 19 kcal/mol in primary amine systems. Decomposition of …