马来酸酐均聚反应机理的理论研究——Ⅰ.马来酸酐的基态和激发态电子结构

Investigations on Polymerization Reaction Mechanism of Maleic AnhydrideⅠ. Electronic Structures of Maleic Anhydride in the Ground-and Excited- States

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 electronic structures, charge distribution and bond orders in maleic anhydride (MA), hydroxide ion, and α-hdroxysuccinic anhydride carbanion (HOSA- ) have been calculated using an AM1 method. On the bas is of the Frontier Orbital Theory and three Bonding Principles, the possibility of reaction of active HOSA- carbanion on polymerization process of MA by alkali catalyst and the mechanism of anionic polymerization of maleic anhydride were studied. Calculations verify nicely the experimental findings.