title: Crystal structure characterization as well as theoretical study of spectroscopic properties of novel Schiff bases containing pyrazole group.
abstract: A series of novel Schiff bases containing pyrazole group were synthesized using 1-aryl-3-methyl-4-benzoyl-5-pyrazolone and phenylenediamine as the starting materials. All as-synthesized Schiff bases were characterized by means of NMR, FT-IR, and MS; and the molecular geometries of two Schiff bases as typical examples were determined by means of single crystal X-ray diffraction. In the meantime, the ultraviolet-visible light absorption spectra and fluorescent spectra of various as-synthesized products were also measured. Moreover, the B3LYP/6-1G(d,p) method was used for the optimization of the ground state geometry of the Schiff bases; and the spectroscopic properties of the products were computed and compared with corresponding experimental data based on cc-pVTZ basis set of TD-B3LYP method. It has been found that all as-synthesized Schiff bases show a remarkable absorption peak in a wavelength range of 270-370 nm; and their maximum emission peaks are around 344 nm and 332 nm, respectively.
authors.affiliation: Fine Chemistry and Engineering Research Institute, College of Chemistry and Chemical Engineering, Henan University, Kaifeng 475004, People's Republic of China.
authors.forename: Jia
authors.initials: J
authors.lastname: Guo
authors.forename: Tiegang
authors.initials: T
authors.lastname: Ren
authors.forename: Jinglai
authors.initials: J
authors.lastname: Zhang
authors.forename: Guihui
authors.initials: G
authors.lastname: Li
authors.forename: Weijie
authors.initials: W
authors.lastname: Li
authors.forename: Lirong
authors.initials: L
authors.lastname: Yang
mesh_terms: D000042:Absorption; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D011720:Pyrazoles / Q000138:chemical synthesis / Q000737:chemistry*; D012545:Schiff Bases / Q000138:chemical synthesis / Q000737:chemistry*; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet
chemical_list: D011720:Pyrazoles; D012545:Schiff Bases; C031280:pyrazole