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利用协同反应模型和ＥＨＣＯ－ＡＳＥＤ量子化学方法，对具有不同侧基的固态二乙炔拓扑聚合反应的势能曲线进行了计算，并对其轨道对称性以及能隙随反应坐标的变化进行了分析。很好地解决了文献中用Ｗｏｏｄｗａｒｄ－Ｈｏｆｆｍａｎｎ轨道对称守恒原理对此类反应进行分析的结果与实验事实相矛盾的问题，指出了此类反应既是光允许，也可以是热允许的原因。对此类反应的侧基效应进行的研究结果表明，侧基电子亲和势的变化对该类反应的反应机理及活化能影响较小，但对产物热力学稳定性的影响则较为显著。
Potential energy curves of topological polymerization of diacetylene with different pendant groups were calculated by using the synergistic reaction model and EHCO-ASED quantum chemistry method. The orbital symmetry and the change of energy gap with the reaction coordinate were also analyzed. The problem that the results of Woodward-Hoffmann orbital symmetry conservation theory are conflicting with the experimental facts is well solved in the literature, pointing out that such reactions are both light-permissive and heat-permissible. The study on the pendant effect of this kind of reaction shows that the change of pendant electron affinities has little effect on the reaction mechanism and activation energy of this kind of reaction, but the influence on the thermodynamic stability of the product is significant.