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A density functional theory (DFT) study was carried out to investigate hydrogen bonding (HB) properties of peptide group (OC–NH) in crystalline acetamide. Since the peptide group in acetamide contributes to N–H⋯O and C–H⋯O types of HB interactions, acetamide is considered as the simplest form of peptide linkage in proteins. The evaluated NMR parameters including quadrupole coupling constants and asymmetry...
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