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化学学报
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化学学报 ›› 1998, Vol. 56 ›› Issue (8): 755-759. 上一篇    下一篇

研究论文

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

俞马宏;陆路德;杨绪杰;陈守文;汪信   

  1. 南京理工大学化工学院
  • 发布日期:1998-08-15

Investigations on polymerization reaction mechanism of maleic anhydrideⅠ: Electronic structures of maleic anhydride in the ground- and excited- states

YU MAHONG;LU LUDE;YANG XUJIE;CHEN SHOUWEN;WANG XIN   

  • Published:1998-08-15

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379

被引次数

21 | 2

用AM1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。

关键词: 反应机理, 顺丁烯二酸酐, 聚合, 激发态, 电子结构, 均聚物, 电荷分布, 基态, AM1, 江苏省科委基金

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 electronic microstructures. Calculation results satisfactorily explain the experimental facts.

Key words: REACTION MECHANISM, MALEIC ANHYDRIDE, POLYMERIZATION, EXCITED STATE, ELECTRONIC STRUCTURE, HOMOPOLYMER, CHARGE DISTRIBUTION, GROUND STATE, AM1

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