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A DFT study on the double bond migration of butene catalyzed by ionic pair of 1-ethyl-3-methyl-imidazolium fluoride |
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| Authors: | Min Pu Biao-Hua Chen Hai-Xia Wang |
| Institution: | aEducation Ministry Key Laboratory of Science and Technology of Controllable Chemical Reaction, Applied Chemistry Research Institute, Box 98, Beijing University of Chemical Technology, Number 15, BeiSanhuan East Road, Beijing 100029, China bSchool of Science, Xi’an Jiaotong University, Xi’an 710049, China |
| Abstract: | The double bond migration of butene catalyzed by 1-ethyl-3-methyl-imidazolium fluoride (EmimF) has been studied using quantum chemical method. The geometries of reactant, transition state and product for the isomerization have been optimized by density functional theory (DFT) at the B3PW91/6-31G(d,p), 6-311++G(d,p) and aug-cc-PVDZ levels. The computed results show that the 4-H atom on imidazole ring of EmimF has a good catalytic activity to the double bond migration of butene and the catalytic reaction of 1-butene to 2-butene is a synergetic and elementary process. The apparent activation energy of isomerization is about 197 kJ/mol. |
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