摘要
采用B3LYP的计算方法,在6-31++G(d,p)的基组下,对酰胺和醇胺的胺型离子液体(以DMF,乙醇胺分别与硫酸合成的离子液体为例)合成反应的微观机理进行理论计算.并在6-31++G(d,p)基组水平进一步用QCISD方法在B3LYP优化构型的基础上进行单点能校正.结果表明,[DMFH]+的结构中H原子连在O原子上而不是N原子上,[HOCH2CH2NH3+]中H原子与N原子相连.反应过程为分子间的H迁移,路径为R→IM→TS→P.酰胺型离子液体的合成反应要比醇胺型离子液体的合成反应易于进行,产物性质也更稳定.
By using computation method B3LYP onto the base-group 6-31＋＋G（d,p）,the microscopic mechanism of synthesis reaction of amine-type ionic liquids such as the reaction of amide and ethanolamine（taking the reaction of DMF and ethanol amine with sulphuric acid as an example） was investigated with theoretical computation.Using QCISD method the single-point energy was also further refined at 6-31＋＋G（d,p） level on the basis of B3LYP optimal configuration.The computational results indicated that in the structure of ＋,the hydrogen atom linked to the oxygen atom but not the nitrogen atom.And the hydrogen atom linked to the nitrogen atom in the structure of.The reaction process was that of H-migration among molecules,its route being R→IM→TS→P.The synthesis reaction of amide-type ionic liquid was easier than that of ethanolamine and its product was more stable.
出处
《兰州理工大学学报》
CAS
北大核心
2011年第1期67-70,共4页
Journal of Lanzhou University of Technology
基金
甘肃省自然科学基金(0916RJZA004)
甘肃省教育厅导师基金(0904-04)
