Arguing on the roles of various non-covalent interactions in governing the global stabilization/destabilization of 3-hydroxy-2-pyridin-2-yl-propenal: An AIM-based approach

Publication date: 1 October 2017 Source:Computational and Theoretical Chemistry, Volume 1117 Author(s): Aniruddha Ganguly, Bijan K. Paul, Nikhil Guchhait A computational analysis based on the “Atoms in Molecules” i.e. AIM formalism; of the molecular forces present within 3-Hydroxy-2-pyridin-2-yl-propenal (HPYP) has been undertaken in this contribution. The study presents a critical argument on the regulatory role(s) of hydrogen bonds (HBs) and other non-covalent interactions, viz. H···H and N···O/O···O; toward the structural features as well as global stabilization and/or destabilization of the aforesaid molecular system. Furthermore, to acquire a comprehensive account of the aromatic stabilization of the framework in the presence of the concerned non-covalent interactions; Nucleus Independent Chemical Shift (NICS) descriptor has been employed. Graphical abstract

Source: Computational and Theoretical Chemistry - August 12, 2017 Category: Chemistry Source Type: research