-Functionalized enamine derivatives are capable of forming intramolecular hydrogen bond. They have been applied for the synthesis of various pharmaceutical and bioactive heterocycles, such as dopamine auto-receptor agonists, acetylcholinesterase inhibitors, oxytocin antagonists, and anticonvulsants [1-3]. Furthermore, they show different important antibacterial [4], anticonvulsant, anti-inflammatory, and antitumor agents [5,6]. The geometry of 4-amino-3-penten-2-one (APO)'s derivatives were also optimized by means of density functional theory (DFT) at the B3LYP/6- 311++G** level and the results were compared with 4-amino-3-penten-2-one (APO) data. According to the theoretical calculations and experimental results, APO's derivatives have stronger hydrogen bonding strength in comparing with APO.

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