Synthesis, Structure And Properties Of Transition Metal Complexes Of 4-acyl Pyrazolone Derivatives

Schiff base complexes have attracted much attention recently in the field of coordination chemistry due to their wide applications in analysis chemistry, biological, luminescent materials and metal corrosion. The compound of pyrazolone derivatives and their transition metal complexes have broad-spectrum anti-viral, antitumor and antisepsis biological activity. Meanwhile, 4-acyl pyrazolone derivative are enhanced antibacterial activity after coordinating with the metal ions. Therefore, this provided useful information for exploration drugs which are highly efficient and low toxicity bactericidal. So it is an important significance for the formation and study of transition metal complexes using the combination of 4-acyl pyrazolones and salicylidene hydrazone or hydrazine.On the basis of our previous work, this paper focus on design, synthesis and Characterization of 4-Acyl-pyrazolone derivatives and their transition metal complexes. Several new transition metal complexes with 4-Acyl-pyrazolone derivatives have been synthesized and characterized by elemental analysis, IR spectrum, TG-DTA and single crystal X-ray diffraction. The fluorescence properties of the complexes have also been investigated simply. We study optimization geometry, the charge population and the properties of Frontier Molecular Orbital (FMO) by the use of the Quantum Chemical Calculations. The theoretical calculation results are consistent with the experimental results. In this paper, the theoretical calculations and experimental data provide important reference for the further research various properties of 4 - Acyl-pyrazolone derivatives.There are five parts in this dissertation. In the first place, we introduced the 4-Acyl-Pyrazolone of progress, the basic principle of fluorescence, the introduction of quantum chemical calculations, research basis and content, as well as innovation of this paper. In the next place, N-(1-Phenyl-3-phenylethyl-4-propylene-5-pyrazolone)-salicylidene hydrazone (PPePP-SAH),N-(1-phenyl-3-methyl-4-propylene-5-pyrazolone)-isonicotinic hydrazide (PMPP-INH),N-(1-phenyl-3-methyl-4-ethylene-5-pyrazolone)-isonicotinic hydrazide (PMEP-INH),N-(1-phenyl-3-methyl-4-phenylethylene-5-pyrazolone)-isonicotinic hydrazide (PMPaP-INH),N-(1-Phenyl-3-phenylethyl-4-propylene-5-pyrazolone)- salicylidene hydrazide (PPePP-SHZ) and their Zn (II),Cu(II),Mn(II) complexes have been synthesized and characterized by elemental analyses, IR spectra, single crystal X-ray diffractions, fluorescent properties. Moreover, the fluorescence properties were studied. In conjunction with the DFT calculation results, we studied the mechanism of fluorescent. Meanwhile, we study optimization geometry, the charge population and the properties of Frontier Molecular Orbital (FMO) by the use of the Quantum Chemical Calculations. The calculation results support the experimental dates and provide a theoretical basis for the experiment.