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چکیده
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In this study, the reaction mechanism for the NH2F-catalyzed Knoevenagel condensation between the CH2(CONH2)2 and ArCHO was investigated using the density functional theory (DFT) method at the B3LYP/6-311++G** level [1]. The catalyzed Knoevenagel condensation is a powerful reaction for the formation of carbon-carbon bonds [2]. A wide variety of catalysts, including ammonia, primary and secondary amines, quaternary ammonium salts, Lewis acids, and bifunctional acid–base sites, are employed to catalyze this reaction [3].To elucidate the role of NH2F as a catalyst in this reaction, the following approach was adopted. Initially, the various interactions between NH2F with CH2(CONH2)2 and NH2F were investigated. Subsequently, the most favorable pathway for this mechanism was proposed. To further elucidate the role of NH2F in this reaction, the natural bond orbital (NBO) analysis was conducted
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