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首页> 外文期刊>RSC Advances >New oxovanadium(IV) complexes with pincer ligand obtained in situ: experimental and theoretical studies on the structure, spectroscopic properties and antitumour activity
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New oxovanadium(IV) complexes with pincer ligand obtained in situ: experimental and theoretical studies on the structure, spectroscopic properties and antitumour activity

机译：原位获得具有钳位配体的新型氧钒（IV）配合物：结构，光谱性质和抗肿瘤活性的实验和理论研究

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摘要

Experimental and theoretical studies on the structure and spectroscopic properties of two complexes: [VOL1(NCS)(2)] (1) and [VOL1(NCS)(2)]center dot C6H5CH3 (2) where L-1-N,N-bis(3,5-dimethylpyrazol-1-ylmethyl)amine have been reported. The products, isolated in a one-pot synthesis, contain a multipodal pincer ligand L-1 obtained in situ from the system containing 1-hydroxymethyl-3,5-dimethylpyrazole (L) as one of the substrates. The crystal structure, electronic (UV-VIS) and infrared (IR) spectra of the complexes have been analyzed. The combined use of experiments and computations allowed a firm assignment of the majority of the observed electronic and vibrational transitions. Theoretical (DFT) calculations have been carried out at the B3LYP/LanL2DZ level to investigate the geometry of 1 and 2. They were found to be in a good agreement with the experimental results. Additionally the biological activity of complex 2 was investigated. Complex 2 exhibited anti-proliferative activity towards a panel of human cancer cells (hepatocellular carcinoma Hep G2, lung carcinoma A549, colorectal adenocarcinomas SW 480 and SW 620). The anti-proliferative potency of complex 2 and its higher selectivity towards cancer cells than those of the vanadium salt tested, makes it an interesting candidate for further investigation of its anticancer properties.
机译：[VOL1（NCS）（2）]（1）和[VOL1（NCS）（2）]中心点C6H5CH3（2）的结构和光谱性质的实验和理论研究，其中L-1-N，N已经报道了-双（3，5-二甲基吡唑-1-基甲基）胺。通过一锅合成法分离的产物包含多足钳式配体L-1，该配体L-1是从含有1-羟甲基-3,5-二甲基吡唑（L）作为底物之一的系统中原位获得的。分析了配合物的晶体结构，电子（UV-VIS）和红外（IR）光谱。实验和计算的组合使用可以对大多数观察到的电子和振动跃迁进行可靠分配。已经在B3LYP / LanL2DZ级别上进行了理论（DFT）计算，以研究1和2的几何形状。发现它们与实验结果非常吻合。另外，研究了复合物2的生物活性。复合物2对一组人类癌细胞（肝细胞Hep G2，肺癌A549，结直肠腺癌SW 480和SW 620）表现出抗增殖活性。与测试的钒盐相比，复合物2的抗增殖能力及其对癌细胞的更高选择性，使其成为进一步研究其抗癌特性的有趣候选物。

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