摘要
Organic charge-transfer cocrystals exhibit fantastic physical properties owning to their multi-component synergistic and collective effect. In spite of the abundant material supplies, the cocrystals people prepared so far are far less than expectation. Here, we reported the preparation, structure and optical properties of a mixed stacked cocrystal of 2,2':6′,2″-terpyridine and 1,2,4,5-tetracyanobenzene. The structural and optical properties were analyzed by using single-crystal X-ray diffraction (SCXRD), FTIR, Raman, optical absorption and emission spectra experimentally and the molecular electrostatic potential (MEP), Hirshfeld surface , the reduced density gradient (RDG), frontier molecular orbitals (FMO) theory, inter-fragment charge transfer (IFCT) analysis and time dependent density functional theory (TD-DFT) theoretically. The TTC sample exhibits strong up-conversion luminescence that is absent in their individual components. Theoretical analysis indicates that the NLO properties of TTC may be due to a significant increase in two-photon transition probabilities δ TPA related to intermolecular charge transfer (CT) interactions. Our results may be helpful for a better understanding of NLO mechanism in ground state CT cocrystals.
危险品化学品经营许可证（带存储）