催化学报
催化學報
최화학보
CHINESE JOURNAL OF CATALYSIS
2001年
1期
81-83
,共3页
电场增强催化%乙酸丁酯%乙醇%酯交换%非等权电场%等权电场%SCC-DV-Xα方法
電場增彊催化%乙痠丁酯%乙醇%酯交換%非等權電場%等權電場%SCC-DV-Xα方法
전장증강최화%을산정지%을순%지교환%비등권전장%등권전장%SCC-DV-Xα방법
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.
