咔唑
化学
部分
密度泛函理论
超分子化学
氢键
分子
计算化学
含时密度泛函理论
亲核细胞
平面度测试
化学物理
结晶学
光化学
立体化学
有机化学
催化作用
作者
Yu-Pei Xia,Yuxin Huang,Li Liu
标识
DOI:10.1016/j.molstruc.2024.138214
摘要
A new hydrogen-bonded organic framework, CZ-1, containing a carbazole moiety was synthesized and characterized by SXRD, UV-Vis, FL and computational methods. SXRD analyses show that hydrogen bonding and π-π interactions are essential for the formation of its 3D supramolecular structure. IRI and NCI methods are used to analyze these weak interactions, while MPP and SDP descriptors are used to quantify the planarity of H3L in CZ-1. MEP highlighted nucleophilic and electrostatic regions in CZ-1, Hirshfeld surface analyses and RESP atomic charges visualized the interactions and depicted the charge distribution of H3L in CZ-1, respectively. The experimental and computed UV-Vis and FL spectra were compared using various density functional theory (DFT) functionals, with the PBE0 functional demonstrating the most accurate results. HOMO-LUMO and hole-electron analyses provided insights into the molecular electronic structure, enhancing the understanding of electronic excitation behavior within the molecule. Results from the RASPA program indicated that the porous structure of CZ-1 has the potential for adsorbing and separating CO2/N2 mixture.
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