C_(120)异构富勒烯分子的AM1半经验量子化学研究

Semi-empirical quantum-chemical analyses of C_(120) isomeric fullerenes

以哑铃状2C60聚合体、花生壳状2C60聚合体以及C120富勒烯分子为研究对象,采用AM1半经验量子化学方法,计算了3种C120异构富勒烯分子的几何构型、电子结构、分子能量、疏水常数、极化率与偶极矩;然后,根据计算结果,分析对比了3种C120异构体分子的化学稳定性与物理化学特性.研究结果表明,3种C120分子的形成均为吸热反应,它们的稳定性排序为:C120富勒烯>花生壳状2C60>哑铃状2C60分子.

AM1 semi-empirical quantum-mechanical simulations are performed to obtain the geometrical configuration, electronic structure, molecular energy, hydrophobic constant log P, polarizability, and dipole moment for three kinds of C120 isomers-linear 2C60 polymer, peanut-like 2C60 polymer and C120 fullerene. The geometrical configuration,frontier molecular orbitals and their energy levels, net charge distribution,and molecular energy of the three C120 isomers are discuss detailedly. The results show that all the three C120 isomers are endothermic in nature,and the C120 fullerene has the superior chemical stability.