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碳纳米管空腔不仅可以改变填充到其内部分子的性质,而且对其内部的SN2取代反应有促进或抑制作用,因而被视为一种新型的“固体溶剂”.本文通过密度泛函理论研究了CH2O和PH3CH2在气相、苯溶液和碳纳米管空腔内的[2+2]加成反应.结果表明,与气相相比,碳纳米管空腔对于[2+2]环加成反应影响不大,这是因为所研究的[2+2]环加成反应中,反应物并不是轴对称的,不同于SN2取代反应的一维线性排列,所以具有较大轴向极化率的碳纳米管对[2+2]环加成反应影响较小.
Carbon nanotubes can be regarded as a new kind of “solid solvent” because they can not only change the properties of their internal molecules, but also promote or inhibit the internal SN2 substitution reaction.In this paper, The [2 + 2] addition reaction of CH 2 O and PH 3 CH 2 in the gas phase, benzene solution and carbon nanotube cavities was theoretically studied. The results show that compared with the gas phase, [2 + 2] The reaction has little effect because the reactants are not axisymmetric in the [2 + 2] cycloaddition reaction, which is different from the one-dimensional linear arrangement of SN2 substitution reaction. Therefore, the reactants with larger axial polarizability Of the carbon nanotubes on the [2 +2] cycloaddition reaction less affected.