title: Synthesis, characterization, crystal structure and DFT studies on 1-acetyl-3-(2,4-dichloro-5-fluoro-phenyl)-5-phenyl-pyrazoline.
abstract: The title compound, 1-acetyl-3-(2,4-dichloro-5-fluoro-phenyl)-5-phenyl-pyrazoline, has been synthesized and characterized by elemental analysis, IR, UV-vis and X-ray single crystal diffraction. Density functional (DFT) calculations have been carried out for the title compound by using B3LYP method at 6-31G* basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they are supported each other. The theoretical electronic absorption spectra have been calculated by using TD-DFT method. Molecular orbital coefficients analyses suggest that the above electronic transitions are mainly assigned to n-->pi* and pi-->pi* electronic transitions. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between C(p,m)(0),S(m)(0),H(m)(0) and temperatures.
authors.affiliation: New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao, Shandong 266042, PR China.
authors.forename: Fangfang
authors.initials: F
authors.lastname: Jian
authors.forename: Pusu
authors.initials: P
authors.lastname: Zhao
authors.forename: Huanmei
authors.initials: H
authors.lastname: Guo
authors.forename: Yufeng
authors.initials: Y
authors.lastname: Li
mesh_terms: D018360:Crystallography, X-Ray / Q000379:methods*; D004583:Electrons; D008958:Models, Molecular; D015394:Molecular Structure; D011720:Pyrazoles / Q000032:analysis* / Q000138:chemical synthesis* / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D013696:Temperature; D013816:Thermodynamics; D014732:Vibration
chemical_list: C528392:1-acetyl-3-(2,4-dichloro-5-fluoro-phenyl)-5-phenyl-pyrazoline; D011720:Pyrazoles