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本文探讨了聚乙炔三种异构化——光、热、掺杂异构化的共性和特性,对光、热异构化过程提出了一种新的可能的“32自由基”机理,该机理在定性方面吻合了ESR实验结果,有限分子CNDO/2及INDO量子化学计算证明该机理在能量上最有利;估价了有限分子半经验MO方法在聚合物方面应用的可靠性,结果表明,这种简单易行的方法对一些规律性的预言是可靠的,从而为通常的半经验MO方法在高分子方面的推广应用提供了算例.
In this paper, we discuss the commonness and properties of three kinds of isomerization of polyacetylene - light, heat, doping isomerization, put forward a new possible “32 free radical” mechanism of light and thermal isomerization process, The mechanism coincides qualitatively with the ESR experimental results. Quantitative chemical calculations of the finite molecules CNDO / 2 and INDO demonstrate that this mechanism is most energetically favorable. The reliability of the limited molecular semi-empirical MO method for polymers is evaluated. The results show that The simple and easy method is reliable for some regular prophecy, which provides an example for the popularization and application of the usual semi-empirical MO method in polymer.