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研究了二苯甲硫酮与反-1-苯基-1,3-丁二烯、反-2,4-戊二烯酸甲酯和反-1.3-戊二烯的Diels-Alder反应动力学。这些Diels-Alder反应是二级反应。用CNDO/2法计算了二苯甲硫酮的前线分子轨道(FMO)的能量,以二苯甲硫酮与上述双烯的FMO的能级分裂估计反应性能和实验结果一致、讨论了其反应机理。这些反应具有较小的活化能及较大负值活化熵,是通过协同机理较容易发生的反应。
Diels-Alder reaction kinetics of diphenylmethylthione with trans-1-phenyl-1,3-butadiene, trans-methyl 2,4-pentadienoate and trans-1,3-pentadiene . These Diels-Alder reactions are secondary reactions. The energies of frontier molecular orbitals (FMO) of benzthiophenone were calculated by the CNDO / 2 method. The energy splitting of the diphenylethione and FMO of the above dienes was used to estimate the reaction performance and the experimental results were consistent. The reaction mechanism. These reactions have a smaller activation energy and a greater negative activation entropy, which is a reaction that is more likely to occur through a synergistic mechanism.