Deep insight into the charge transfer interactions in 1,2,4,5-tetracyanobenzene-phenazine cocrystal  

作　　者：Hongnan Wu Yajing Sun Lingjie Sun Liwei Wang Xiaotao Zhang Wenping Hu 

机构地区：[1]Tianjin Key Laboratory of Molecular Optoelectronic Sciences,Department of Chemistry,School of Science,Tianjin University,Tianjin 300072,China [2]Joint School of National University of Singapore and Tianjin University,International Campus of Tianjin University,Fuzhou 350207,China [3]Institute of Molecular Aggregation Science of Tianjin University,Tianjin 300072,China

出　　处：《Chinese Chemical Letters》2021年第10期3007-3010,共4页中国化学快报（英文版）

基　　金：financial support from the National Key R&D Program(No.2017YFA0204503);the National Natural Science Foundation of China(Nos.51733004,21875158,91833306,51633006)。

摘　　要：A new charge transfer cocrystal of 1,2,4,5-tetracyanobenzene(TCNB)-phenazine(PTC)was prepared by solvent evaporation method.The donor and acceptor molecules of cocrystal are stacked face to face with a mixed-stacking,implying a strong charge transfer(CT)interactions in the cocrystal system.The spectroscopic studies,single-crystal X-ray diffraction structure,density functional theory(DFT)and Hirschfield surfaces calculations are carried out to explore the relationship between structure and properties of cocrystal system,which show that the intermolecular interactions in PTC are stronger than those of single components,leading to the stability and photophysical behaviors of cocrystal different from their constitute units.This study will be helpful for the design and preparation of multifunctional cocrystal materials.

关 键 词：COCRYSTAL Charge transfer 1 2 4 5-Tetracyanobenzene PHENAZINE Solvent evaporation method 

分 类 号：O626[理学—有机化学] O641.3[理学—化学] TB34[一般工业技术—材料科学与工程]