Non-covalent interactions have a crucial role in materials science and the sustainability of the three-dimensional structure of biological molecules such as proteins and nucleic acids. Due to the progress and development of computational methods and quantum chemical approaches, today new insights into the nature of intermolecular forces arefound. In recent years, the standpoint of researchers changed from traditionally discussed hydrogen-bond (HB) interactions to other types of intermolecular interactions, namely, halogen and lithium bonding [1-3]. covalent bond [1 On the other hand, due to the similarity between H and Li atoms, lithium bonding often is being in competing with hydrogen bonding.The existence of a cooperative effect between hydrogen, lithium and halogen bonding in intermolecular interactions has been proven [4].Regarding the competition of hydrogen and lithium bonding with halogen bonding involving aromatic rings, in this study we have carried out a computational study on Pyridine (N)….XCN…..(LiOH) complex ( where X=Cl and Br).
