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首页> 外文期刊>Applied Organometallic Chemistry >Effect of the formation of silver nano-binuclear complex on the refinement of cytotoxic and antibacterial potency of coumarin Schiff base: Spectroscopy, thermal, X-ray diffraction analyses and density functional theory calculations
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Effect of the formation of silver nano-binuclear complex on the refinement of cytotoxic and antibacterial potency of coumarin Schiff base: Spectroscopy, thermal, X-ray diffraction analyses and density functional theory calculations

机译：银纳米双核络合物形成对细胞毒性和抗菌性效力的细胞毒性和抗菌性效力的影响：光谱，热，X射线衍射分析和密度泛函理论计算

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摘要

A new Schiff base (SCH) was prepared using 8-acetyl-7-hydroxy-4-methylcoumarin and sulfaclozine. Its silver complex was also synthesized. These compounds were subjected to elemental and spectral analyses. The silver complex was also subjected to thermogravimetric analysis, molar conductance measurements, scanning electron microscopy, energy-dispersive X-ray analysis and X-ray diffraction measurements. The formula of the complex was determined as [(Ag2SCH(NO3)(2)]. The molar conductance indicates its non-electrolyte character. The electronic structure and nonlinear optical parameters of SCH and its complex were investigated theoretically at the B3LYP/GENECP level. The geometry of the studied complex is non-planar as indicated from the dihedral angles between central Ag metal ion and coordinated centres of SCH. Density functional theory calculations were also carried out to calculate the global properties of hardness, global softness and electronegativity. The calculated energy gap between HOMO and LUMO energies shows that charge transfer occurs within the studied complex. The total static dipole moment, the mean polarizability, the anisotropy of the polarizability and the mean first-order hyperpolarizability were calculated and compared with those of urea as a reference material. The results of the mean first-order hyperpolarizability showed that SCH and its silver complex are excellent candidates as nonlinear optical materials. The compounds were screened for their antimicrobial effect against various species of bacteria and fungi. Their anticancer activities were evaluated in vitro against the human cancer cell line MCF-7 (human breast adenocarcinoma).
机译：使用8-乙酰-7-羟基-4-甲基伞素和巯基制备新的席夫碱（SCH）。它的银色复合物也被合成。将这些化合物进行元素和光谱分析。银络合物还经受热重分析，摩尔传导测量，扫描电子显微镜，能量分散X射线分析和X射线衍射测量。复合物的配合物被确定为[（Ag2Sch（No3）（2）]。摩尔电导表示其非电解质特征。理论上在B3Lyp / Genecp水平上学理论上研究了SCH及其复合物的电子结构和非线性光学参数。所研究的复合物的几何形状是非平面，如中央Ag金属离子和Sch的协调中心之间的二面角。还进行了密度函数理论计算，以计算硬度，全局柔和和电负性的全球性质。该计算出Homo和Lumo能量之间的能量差距表明，在研究的复合物中发生电荷转移。计算总静电偶极矩，平均极化性，极化性的各向异性和平均一阶的高分子化性，并与尿素作为尿素相比参考材料。平均一阶超极化性的结果表明，SCH及其银色复合体是优秀的候选人作为非线性光学材料。将化合物筛选它们对各种细菌和真菌的抗微生物作用。它们的抗癌活动在体外评估人癌细胞系MCF-7（人乳腺腺癌）。

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