The oxidovanadium(IV) complex of composition [VO(acac)(SHA)] (where acac = [CH₃COCHCOCH₃⁻]); (SHA = [2-OHC₆H₄C(O)NHO⁻]) has been synthesized by the reaction of [VO(acac)₂] with salicylhydroxamic acid (SH₂A) in methanol + tetrahydrofuran and characterized by physicochemical and various spectral studies. The FTIR spectra indicated that salicylhydroxamate ion is bonded through carbonyl and hydroxamic oxygen (CONHO) atoms [O, O mode]. An optimized distorted square-pyramidal geometry around vanadium has been obtained by DFT/SIESTA using standard conjugate-gradient (CG) technique. From the HOMO–LUMO energy values, the molecular properties, viz. ionization potential (IP), electron affinity (EA), chemical potential (µ), hardness (η), softness (S), electronegativity (χ) and electrophilicity index (ω), have been calculated. The energy-resolved visualization of chemical bonding and molecular orbital contributions have been studied from the density of states, partial density of states and overall population density of states/crystal orbital overlap population and crystal orbital Hamiltonian population. The antibacterial activity of complex assayed against four bacterial strains, viz. E. coli, S. aureus, S. epidermidis and K. pneumoniae by MIC method, has shown it as promising growth-inhibiting agent.

中文翻译：

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潜在的抗菌混合配体氧钒钒（IV）水杨基异羟肟酸酯络合物[VO（acac）SHA]：合成，表征和量子力学研究

所述oxidovanadium（IV）配合物的组合物，[VO（ACAC）（SHA）]（其中乙酰丙酮= [CH ₃ COCHCOCH ₃ ^- ]）; （SHA = [2-OHC ₆ H ^ ₄ C（O）NHO ^- ]）已经由反应合成[VO（乙酰丙酮）₂ ]与水杨酸（SH ₂A）在甲醇+四氢呋喃中，通过理化和各种光谱研究表征。FTIR光谱表明，水杨基异羟肟酸酯离子通过羰基和异羟肟酸（CONHO）原子键合[O，O模式]。通过DFT / SIESTA使用标准的共轭梯度（CG）技术获得了钒周围的最佳扭曲的方金字塔形几何形状。从HOMO-LUMO能量值，即分子性质，即。电离势（IP），电子亲和势（EA），化学势（µ），硬度（η），柔软度（S），电负性（χ）和亲电指数（ω）），已计算出来。从状态密度，状态的部分密度以及状态/晶体轨道重叠种群和晶体轨道哈密顿量的总体密度研究了化学键和分子轨道贡献的能量分辨可视化。测定了复合物对四种细菌菌株的抗菌活性。通过MIC方法，大肠杆菌，金黄色葡萄球菌，表皮葡萄球菌和肺炎克雷伯菌显示出它是有希望的生长抑制剂。