The effect of equi-weight electrostatic field on transesterification of MeCOOBu with EtOH in the presence of base catalyst in liquid phase was investigated. Th e conversion of forward reaction and backward reaction was slightly enhanced in the equi-weight field (E=1×105 V/m). SCC-DV-Xα calculations showed that the HOMO energy level of CH2O was decreased by about 9.6 eV in H+ fiel d, while increased by about 23.7 eV in O2- field. It is concluded that th e activation energy of the reaction in equi-weight electrostatic field is almos t the same as in free field, owing to the same potential energy change of the re actants, transition states and products. In the unequi-weight electrostatic fie ld, the negative charge center seems to be the active site for reactants or pro ducts, while the positive one seems to be the active site for transition states, resulting in great decrease in the activation energy.
参考文献
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