马来酸酐均聚反应机理的理论研究——Ⅱ.α-羟基丁二酸酐碳阴离子和碱催化下的阴离子聚合机理

Investigations on Polymerization Reaction Mechanism of Maleic Anhydride Ⅱ.α - Hydroxysuccinic Anhydride Carbanion and Anionic Polymerization Mechanism by Alkali Catalyst

用AMI方法计算了马来酸酐、氢氧根阴离子及其加成物α-羟基丁二酸配碳阴离子的电子结构、电荷分布和键级.应用前线轨道理论和成键三原则研究了碱(NaOH)催化条件下马来酸酐均聚过程中α-羟基丁二酸酐碳阴离子活性中间体参与反应的可能性及其阴离子聚合机理.计算结果能很好地阐明实验事实.

The electronic structure, charge distribution and bond orders of maleic anhydride in ground and excited state have been calculated using an AM1 method. Its HOMO and LUMO are π- bonding and π*- antibonding MOs of bond C = C respectively. The mechanism of polymerization reaction of maleic anhydride are discussed on the basis of electionic microstructures. Calculation results satisfactorily explain the experimental facts.