title: Synthesis, characterization, crystal structure and DFT studies on 1',3'-dihydrospiro[fluorene-9,2'-perimidine].
abstract: The title compound, 1',3'-dihydrospiro[fluorene-9,2'-perimidine] has been synthesized and characterized by NMR, ESI-MS, IR, elemental analysis, UV-vis and fluorescence spectroscopy. The crystal structures of the title compound and its co-crystal with 9-fluorenone have also been determined by X-ray single crystal diffraction. Density functional theory (DFT) calculations and vibrational frequencies have been performed at B3LYP/6-31G* level. The comparisons between the experimental vibrational frequencies and the predicted data show that B3LYP/6-31G* method can simulate the IR of the title compound on the whole. The theoretical electronic absorption spectra have been calculated by using TD-DFT method and compared with the experimental result. The solid-fluorescence determination of the title compound reveals two emission bans at 430 and 590 nm while its co-crystal reveals only one emission band at 590 nm.
authors.affiliation: College of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, PR China.
authors.forename: Zhuomin
authors.initials: Z
authors.lastname: Li
authors.forename: Wenli
authors.initials: W
authors.lastname: Deng
mesh_terms: D002621:Chemistry / Q000379:methods; D003460:Crystallization; D018360:Crystallography, X-Ray / Q000379:methods*; D004563:Electrochemistry / Q000379:methods; D005449:Fluorenes / Q000138:chemical synthesis* / Q000737:chemistry*; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008958:Models, Molecular; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry; D013055:Spectrophotometry, Infrared / Q000379:methods; D013056:Spectrophotometry, Ultraviolet / Q000379:methods; D013141:Spiro Compounds / Q000737:chemistry*; D013696:Temperature; D014961:X-Ray Diffraction
chemical_list: C569443:1',3'-dihydrospiro(fluorene-9,2'-perimidine); D005449:Fluorenes; D013141:Spiro Compounds; C028401:9-fluorenone; D009584:Nitrogen