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用量子化学密度泛函理论对路易斯酸Sn(OTf)2催化活化供电子-吸电子环丙烷的机理进行了量子化学研究.在B3LYP/6-31G计算水平全优化了反应势能面上所有驻点的几何结构,用自洽反应场极化连续介质模型分别在B3LYP/6-31G和B3LYP/6-311G(d,p)计算水平计算了单点溶剂化效应.结果表明,Sn(OTf)2催化活化D-A环丙烷是通过它们的配位作用增大C1-C(2)偶极矩和降低反键轨道σ*(C1-C2)的能量来实现的
Quantum chemical studies on the mechanism of electron donating-electron donating cyclopropane catalyzed by Lewis acid Sn (OTf) 2 were carried out by using quantum chemical density functional theory. All of the stationary sites on the reaction potential surface were fully optimized at B3LYP / 6-31G level , The solvation effect of single site was calculated by using self-consistent model of continuous-field reaction-induced polarization in B3LYP / 6-31G and B3LYP / 6-311G (d, p) The catalytic activation of DA cyclopropanes is achieved through their coordination to increase the C1-C (2) dipole moment and reduce the energy of the anti-orbital σ * (C1-C2)