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N,N-二甲基乙酰胺的氢键效应

, PP. 701-705

Keywords: N,N-二甲基乙酰胺,氢键,密度泛函理论

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Abstract:

采用密度泛函理论在B3LYP/6-31++G(d,p)水平上对水、甲醇、苯胺、氯仿与N,N-二甲基乙酰胺分子形成的1∶1气相氢键复合物进行计算研究.结果表明,4种物质与N,N-二甲基乙酰胺形成的复合物存在氢键,表现为羰基氧原子的孤对电子与H—X(XO,N,C)反键轨道的相互作用.氢键的形成使CO和H—X的伸缩振动频率红移.溶剂效应计算显示,溶剂对氢键产生较大的影响.

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