文献类型：期刊文献

英文题名：Molecule configurations modulate packing array and charge transfer in cocrystal engineering

作者：An, Shenglong[1,2];Qiao, Mengyuan[1,2];Jin, Xin[1,2];Chen, Xuanying[1,2];Su, Jianhua[1,2];Guo, Lifang[1,2];Zhang, Zhiyun[1,2]

机构：[1]East China Univ Sci & Technol, Frontiers Sci Ctr Materiobiol & Dynam Chem, Feringa Nobel Prize Scientist Joint Res Ctr, Key Lab Adv Mat, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Frontiers Sci Ctr Materiobiol & Dynam Chem, Feringa Nobel Prize Scientist Joint Res Ctr, Joint Int Res Lab Precis Chem & Mol Engn, Shanghai 200237, Peoples R China

年份：2024

卷号：67

期号：2

起止页码：512

外文期刊名：SCIENCE CHINA-CHEMISTRY

收录：;EI(收录号：20234915160758);WOS:【SCI-EXPANDED(收录号:WOS:001116695600002)】；

基金：This work was supported by the National Natural Science Foundation of China (22335004, 22004036, 22175063), the Shanghai Municipal Science & Technology Major Project (2018SHZDZX-03), the 111 Project (B16017), Shanghai Committee of Science & Technology (17520750100) and the Program for Eastern Scholar Distinguished Professor.

语种：英文

外文关键词：cocrystals; molecular configuration; self-adaptive; packing mode; charge transfer

摘要：Organic cocrystal as an emerging assembly strategy has received increasing attention in constructing multiple functional materials, through continually screening suitable constituent monomers or changing their stoichiometry ratios. However, the role of molecule configuration in the cocrystal field is rarely explored despite the fascinating potential in regulating the packing mode. In this study, the N,N'-diphenyl-5,10-dihydrophenazine derivatives (DPPs) with the flexible scaffold and different methyl substitutions are selected as the donors bearing various molecular configurations. In a simple collaborative way, a series of cocrystals based on DPPs and OFN (octafluoronaphthalene) are fabricated, exhibiting two self-adaptive molecular stacking arrays. X-ray crystallographic analysis and theoretical calculation unveil their different pi horizontal ellipsis pi interactions and charge transfer characters, leading to the significant emission redshift up to 125 nm compared with individual DPPs. As a result, controllable molecule stacking structure, tunable emission, and charge transfer properties can be achieved. The study provides a new perspective to reveal the structure-property relationships at the molecular level by controlling the molecule configuration in cocrystal engineering, contributing to the development of cocrystal theoretical physics and organic functional materials.