The fundamental nature and importance of electrostatic potential in hydrogen bond formation: a case study of heterocycles frequently observed in drugs
Mambatta Haritha, Cherumuttathu H. Suresh
Abstract
The study utilizes MESP topology data of CO–HC, CN–HN, CN–HC, CF–HC, and CN–OC motifs in rings in drugs to predict hydrogen bond strength with H 2 O, while also elucidating how even minor variations in bond strength correspond to MESP features.
Topics & Concepts
ChemistryHydrogen bondMinor (academic)Computational chemistryBond strengthCrystallographyStereochemistryOrganic chemistryMoleculeLawPolitical scienceLayer (electronics)AdhesiveCrystallography and molecular interactionsCrystal structures of chemical compounds