Structural, spectroscopic and computational studies of a new hydrogen-bonded organic framework containing carbazole moiety

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.