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Abstract 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… Click to show full abstract
Abstract 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.
Journal Title: Computational and Theoretical Chemistry
Year Published: 2017
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