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采用B3LYP/6-31G~*方法对吡咯分子的两类加聚物体系(C_4H_4N)_n(n=1～4)进行了全优化计算,频率分析可知构型皆为稳定构型,在优化构型上计算了这两种加聚物总能量(E_T),零点能(ZPE),热容(C_p~0)和熵(S°),分析了两类加聚物的几何结构和成键特征,通过线性拟合得到了吡咯加聚物的热力学性质与聚合度n的关系,并计算了两类加聚物的反应焓变。计算表明吡咯加聚物具有稳定的链式构象,其中交错式加聚物具有更稳定的结构,吡咯加聚反应主要为交错加聚过程,可为同类化合物结构与性能关系的研究以及加成聚合反应机理研究提供方法和理论依据。
The optimization of two types of polyaddition systems (C_4H_4N) _n (n = 1 ~ 4) of pyrrole molecules was carried out by B3LYP / 6-31G ~ * method. The frequency analysis showed that all the configurations were stable. (E_T), zero energy (ZPE), heat capacity (C_p ~ 0) and entropy (S °) of the two kinds of polyaddition polymers were calculated. The geometrical structure and bonding characteristics , The relationship between the thermodynamic properties of the pyrrole addition polymer and degree of polymerization n was obtained by linear fitting, and the enthalpy change of two types of addition polymers was calculated. Calculations show that the pyrrole addition polymer has a stable chain conformation, in which the intercalated addition polymer has a more stable structure, and the pyrrolic addition polymerization is mainly a cross-poly addition polymerization process, which can be used to study the relationship between the structure and properties of the same type of compounds and addition polymerization Reaction mechanism to provide methods and theoretical basis.