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利用从头计算方法在MP2 / 6 31+G 和MP2 / 6 311++G(d ,p)水平上对N 甲替甲酰胺 (NMF) 水氢键团簇进行了研究 .计算给出了所有中性和离子化NMF H2 O团簇的优化结构、解离通道以及解离能 .对于N 甲替甲酰胺 ,顺式结构比反式结构具有更低的能量 .对于质子化的NMF ,质子倾向于连接在甲替甲酰胺的氧原子上 .计算结果表明 ,NMF的顺式和反式构型都可以与水分子形成线型的氢键结构 .尽管NMF反式结构比顺式结构能量高 ,但由于反式结构能与水分子形成双氢键 ,因此能更稳定的存在 .N 甲替甲酰胺 水团簇电离后 ,无论顺式和反式结构均有质子化产物生成 .
N-methyl formamide (NMF) water-hydrogen bond clusters were studied by ab initio calculations at the MP2 / 6 31 + G and MP2 / 6 311 ++ G (d, p) Structural optimization, dissociation channels, and dissociation energies for both sexually and ionized NMF H 2 O clusters. For N-methyl formamide, the cis structure has lower energy than the trans structure. For protonated NMF, protons tend to Is attached to the carbon atom of formatidine.The results show that both the cis and trans configuration of NMF can form linear hydrogen bonds with water molecules.Although the NMF trans structure has higher energy than the cis structure, Since the trans structure can form double hydrogen bonds with water molecules, it can be more stable. After N-methyl formamide water cluster ionization, both the cis and trans structure have protonated products.