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用AMI方法计算了马来酸酐的基态和激发态电子结构、电荷分布和键级.马来酸酐基态分子的HOMO和LUMO分别是双键C=C的成键π-MO和反键π~(?)-MO.从微观电子结构层次探讨了马来酸酐在不同条件下的均聚反应机理.计算结果能很好地阐明实验事实.
The ground state and excited state electronic structure, charge distribution and bond order of maleic anhydride were calculated by AMI method. The HOMO and LUMO of the maleic anhydride ground state molecule are the bond π-MO and the bond π ~ ( ?) - MO. The mechanism of homopolymerization of maleic anhydride under different conditions is discussed from the microscopic electronic structure level. The calculated results can well illustrate the experimental facts.