| 胺型离子液体合成反应机理的量子化学 |
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| 引用本文： | 梁卫东,张鑫,贺晓娟,梁俊玺.胺型离子液体合成反应机理的量子化学[J].兰州理工大学学报,2011,37(1):67-70. |
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| 作者姓名： | 梁卫东 张鑫 贺晓娟 梁俊玺 |
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| 作者单位： | 1. 兰州理工大学,石油化工学院,甘肃,兰州,730050
2. 西北师范大学化学化工学院,甘肃,兰州,730070 |
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| 基金项目： | 甘肃省自然科学基金(0916RJZA004); 甘肃省教育厅导师基金(0904-04) |
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| 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...
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| 关 键 词： | 胺型离子液体 反应机理 密度泛函理论(DFT) |
Quantum chemistry-based reaction mechanism of synthesis of ammonium-type ionic liquids |
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| LIANG Wei-dong,ZHANG Xin,HE Xiao-juan,LIANG Jun-xi.Quantum chemistry-based reaction mechanism of synthesis of ammonium-type ionic liquids[J].Journal of Lanzhou University of Technology,2011,37(1):67-70. |
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| Authors: | LIANG Wei-dong ZHANG Xin HE Xiao-juan LIANG Jun-xi |
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| Institution: | LIANG Wei-dong1,ZHANG Xin1,HE Xiao-juan1,LIANG Jun-xi2(1.College of Petrochemical Technology,Lanzhou Univ.of Tech.,Lanzhou 730050,China,2.College of Petrochemical Technology,Northwest Normal University,Lanzhou 730070,China) |
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| Abstract: | 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 +... |
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| Keywords: | amine-type ionic liquids reaction mechanism density functional theory(DFT) |
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