The constitutional repeating unit structures of poly(pyromellitic dianhydride-co-4,4′-oxydianiline) or polyamiс acid, butyric acid and complexes between butyric acid and one, two or three units of polyamiс acid were calculated using the density functional theory method (DFT B3LYP) on a 6-31G(d,p) basis with the basis set superposition error (BSSE) correction in the program Gaussian 09. The optimised structures of the template and polyamiс acid allowed to establish intermolecular non-covalent interactions during imprinting and, based on the results, develop a method of polyimide-based molecularly imprinted polymer preparation using butyric acid as template. It was shown that the optimum molar ratio of reagents used for the synthesis of molecularly imprinted polymer is 1:1 (interaction energy ∆E = 43.2 kJ/mol). In the presence of a large number of polyamic acid units in prepolymerisation complexes, the self-association of polyamic acid and the steric hindrance, which reduce the stability of the complexes, occur. The simulation results are in good agreement with experimental data. When analysing the energy values and parameters of bonds of the complexes, it was shown that butyric acid interacts with carboxyl groups from units of polyamiс acid via hydrogen bonding of moderate strength. The IR spectra of a complex between structural unit of polyamic acid and butyric acid were also obtained in order to understand the intermolecular interactions responsible for the molecular recognition. According to the IR spectra, it was shown that the vibrations of the C=O and O–H groups of butyric acid and polyamic acid participating in the interaction are weakened; their vibration frequencies are reduced. The polyimide structure was also constructed in the work. It was shown that two polyimide chains interact with each other due to hydrogen bonds between the hydrogen atoms of the benzene rings and the oxygen of the imide groups.

中文翻译：

---

分子印迹聚酰亚胺对丁酸识别的建模。

聚（1,2,5-苯四酸二酐-co-4,4'-oxydianiline）或聚酰胺酸，丁酸以及丁酸与1、2或3个聚酰胺酸之间的配合物的结构重复单元结构使用密度泛函理论方法（ DFT B3LYP）在6-31G（d，p）的基础上，并在程序Gaussian 09中进行了基集叠加误差（BSSE）校正。模板和聚酰胺酸的优化结构允许在印迹和加成过程中建立分子间非共价相互作用，根据结果，开发了一种以丁酸为模板的聚酰亚胺基分子印迹聚合物制备方法。结果表明，用于合成分子印迹聚合物的试剂的最佳摩尔比为1：1（相互作用能∆ E = 43.2 kJ / mol）。在预聚合配合物中存在大量聚酰胺酸单元时，会发生聚酰胺酸的自缔合和位阻，这会降低配合物的稳定性。仿真结果与实验数据吻合良好。分析配合物的能值和键的参数时，表明丁酸通过中等强度的氢键与聚酰胺酸单元中的羧基相互作用。为了了解负责分子识别的分子间相互作用，还获得了聚酰胺酸和丁酸结构单元之间的复合物的红外光谱。根据红外光谱 结果表明，参与相互作用的丁酸和聚酰胺酸的C = O和OH基团的振动减弱了；它们的振动频率降低了。在工作中还建造了聚酰亚胺结构。结果表明，由于苯环的氢原子与酰亚胺基团的氧之间存在氢键，因此两条聚酰亚胺链彼此相互作用。