Citation: Hongnan Wu, Yajing Sun, Lingjie Sun, Liwei Wang, Xiaotao Zhang, Wenping Hu. Deep insight into the charge transfer interactions in 1, 2, 4, 5-tetracyanobenzene-phenazine cocrystal[J]. Chinese Chemical Letters, ;2021, 32(10): 3007-3010. doi: 10.1016/j.cclet.2021.03.045 shu

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

Hongnan Wu ^a ,
Yajing Sun ^a ,
Lingjie Sun ^{a, c, **,} ,
Liwei Wang ^{a, *,} ,
Xiaotao Zhang ^{b, *,} ,
Wenping Hu ^{a, c}

a.
Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Department of Chemistry, School of Science, Tianjin University, Tianjin 300072, China
b.
Institute of Molecular Aggregation Science of Tianjin University, Tianjin 300072, China
c.
Joint School of National University of Singapore and Tianjin University, International Campus of Tianjin University, Fuzhou 350207, China

^**

sunlingjie@tju.edu.cn

liwei.wang@tju.edu.cn

zhangxt@tju.edu.cn

Received Date: 1 February 2021
Revised Date: 16 March 2021
Accepted Date: 18 March 2021
Available Online: 20 March 2021

Figures(6)

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.
- Cocrystal,
- Charge transfer,
- 1, 2, 4, 5-Tetracyanobenzene,
- Phenazine,
- Solvent evaporation method
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