中国海洋大学学报（自然科学版）2025，Vol.55Issue(5)：113-117,5.DOI:10.16441/j.cnki.hdxb.20240100
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
摘要
Abstract
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 through π-π inter-actions,with a π-π interaction 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 no-vel materials.关键词
超分子/共晶/密度泛函理论(DFT)/氢键Key words
supramolecular/cocrystal/density fanctional theory(DFT)/hydrogen bond分类
数理科学引用本文复制引用
谢一丹,夏树伟..三亚苯超分子共晶的制备及其分子间作用的研究[J].中国海洋大学学报（自然科学版）,2025,55(5):113-117,5.基金项目
海南省自然科学基金项目(522CXTD520)资助Supported by the Hainan Provincial Natural Science Foundation of China(522CXTD520) （522CXTD520）
