三亚苯超分子共晶的制备及其分子间作用的研究  

Preparation of Triphenylene Supramolecular Cocrystals and Investigation of Their Intermolecular Interactions

作　　者：谢一丹 夏树伟[1] Xie Yidan;Xia Shuwei(College of Chemistry and Chemical Engineering,Key Laboratory of Chemical Theory and Engineering Technology,Ministry of Education,Ocean University of China,Qingdao 266100,China)

机构地区：[1]中国海洋大学化学化工学院化学理论与工程技术教育部重点实验室,山东青岛266100

出　　处：《中国海洋大学学报(自然科学版)》2025年第5期113-117,共5页Periodical of Ocean University of China

基　　金：海南省自然科学基金项目(522CXTD520)资助。

摘　　要：在理论计算指导下,设计合成了超分子共晶TP-TFDN和TP-TFBN,通过单晶解析和分子间相互作用研究,揭示了共晶的形成机理。研究结果表明,二者均为电荷转移共晶,分子间通过π-π作用形成柱状层层堆叠,π-π作用能约为70 kJ/mol;氢键作用在同一层内形成共晶网络结构,氢键C—H…N和C—H…F的键能分别为1.688~4.248 kJ/mol和0.252~5.212 kJ/mol。在分子水平对共晶内部分子间相互作用的研究,为揭示共晶形成的机理、新型材料设计与合成提供有益的参考。Guided by theoretical calculations,we designed and synthesized supramolecular cocrystals TP-TFDN and TP-TFBN.Through single crystal analysis and intermolecular interaction studies,the mechanism of cocrystal formation was elucidated.The research results indicate that both cocrystals are charge transfer cocrystals,with molecules forming columnar layer-by-layer stacking throughπ-πinteractions,with aπ-πinteraction energy of approximately 70 kJ/mol.Hydrogen bonding interactions form a cocrystal network structure within the same layer,with hydrogen bond energies for C—H…N and C—H…F bonds ranging from 1.688 kJ/mol to 4.248 kJ/mol and from 0.252 kJ/mol to 5.212 kJ/mol,respectively.Studying intermolecular interactions at the molecular level within the cocrystal provides valuable insights into the mechanism of cocrystal formation,facilitating the design and synthesis of novel materials.

关 键 词：超分子 共晶 密度泛函理论(DFT) 氢键 

分 类 号：O7[理学—晶体学]