共晶
吖啶
激发态
荧光
密度泛函理论
含时密度泛函理论
光致发光
光化学
化学
材料科学
分子
计算化学
有机化学
原子物理学
光电子学
物理
光学
氢键
作者
Qian Zhou,Huitian Du,Yuan Yu,Chenghao Liu,Jing Li,Junfeng Ren,Ziwu Ji,Zhiyong Pang
标识
DOI:10.1021/acs.jpcc.2c02726
摘要
The solvent-free fabrication of nonlinear optical (NLO) cocrystals is a challenge in view of the insufficient cocrystallization ability of most molecules. Here, we reported a charge-transfer (CT) cocrystal with a strong cocrystallization ability and a two-photon excited fluorescence (TPEF) property. The structural and optical properties were experimentally investigated by X-ray diffraction (XRD), Raman, Fourier transform infrared (FTIR), absorption, photoluminescence (PL), and two-photon excited fluorescence spectra. Furthermore, they were theoretically discussed by molecular electrostatic potential (MEP), Hirshfeld surface, reduced density gradient (RDG), frontier molecular orbitals (FMO), time-dependent density functional theory (TDDFT), and quadratic response calculations based on the DALTON program. Our work may be helpful for further "green" solvent-free fabrication of NLO materials.
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