Schiff base of dehydroacetic acid ligand (HL) and its transition metal complexes were prepared. The complexes were described by elemental analyses, molar conductivities, magnetic moments and spectral analyses. From the IR spectra, the ligand (HL) behaves as monobasic di- or tridentate ligand coordinated to the metal ions via azomethine N and O. UV spectra and magnetic moment show that the Cu(II), Co(II) and Ru(III) complexes have octahedral, Fe(III), Mn(II) and Ni(II) complexes have tetrahedral geometry and Pd(II) and Ag(I) complexes show square planar geometry. The complexes [Pd₂(HL) Cl₄] and [Ru(L)Cl₂. 2H₂O] 3H₂O have antibacterial activities toward all the gram-positive, negative bacteria and fungi. The compounds have antitumor activity arrangement against HEPG2 liver cell [Pd₂(HL) Cl₄] > [Ru(L)Cl₂. 2H₂O]. 3H₂O > HL and have the following arrangement against MCF7 breast cell HL > [Pd₂(HL) Cl₄] > [Ru(L)Cl₂. 2H₂O]. 3H₂O. The geometries, bonding characteristics, frontier orbital energy gaps, NBO analysis dipole moments, hyperpolarizabilities, thermochemical properties, PDOS plot and simulated absorption spectra (IR and UV–visible spectra) of the ligand and its Cu (II) and Co(II) complexes have been examined by means of the time-independent density functional theory (B3LYP and CAM-B3LYP) as well as the time-dependent density functional theory (TD-B3LYP and TD-CAM-B3LYP)

制备了脱氢乙酸配体（HL）的席夫碱及其过渡金属配合物。通过元素分析，摩尔电导率，磁矩和光谱分析来描述配合物。根据红外光谱，配体（HL）表现为通过偶氮甲碱N和O与金属离子配位的一元二齿或三齿配体。紫外光谱和磁矩表明，Cu（II），Co（II）和Ru（III ）配合物具有八面体，Fe（III），Mn（II）和Ni（II）配合物具有四面体几何形状，而Pd（II）和Ag（I）配合物则显示方形平面几何形状。络合物[Pd ₂（HL）Cl ₄ ]和[Ru（L）Cl ₂。2H ₂ O] 3H ₂O对所有革兰氏阳性，阴性细菌和真菌均具有抗菌活性。该化合物具有针对HEPG2肝细胞[Pd ₂（HL）Cl ₄ ]> [Ru（L）Cl _2的抗肿瘤活性。2H ₂ O]。3H ₂ O> HL并具有针对MCF7乳腺癌细胞HL> [Pd ₂（HL）Cl ₄ ]> [Ru（L）Cl ₂的以下排列。2H ₂ O]。3H ₂ Ó 。 配体及其铜（II）和钴（II）配合物的几何形状，键合特征，前沿轨道能隙，NBO分析偶极矩，超极化性，热化学性质，PDOS图和模拟吸收光谱（IR和UV可见光谱）已通过与时间无关的密度泛函理论（B3LYP和CAM-B3LYP）和与时间有关的密度泛函理论（TD-B3LYP和TD-CAM-B3LYP）进行了研究