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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
A GANGULY, B K PAUL,
Published in Elsevier B.V.
2017
Volume: 1117
   
Pages: 108 - 118
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. © 2017 Elsevier B.V.
About the journal
JournalData powered by TypesetComputational and Theoretical Chemistry
PublisherData powered by TypesetElsevier B.V.
ISSN2210-271X
Open AccessNo