Experimental and theoretical studies on the structure and spectroscopic properties of two complexes: [VOL 1 (NCS) 2 ] (1) and [VOL 1 (NCS) 2 ]·C 6 H 5 CH 3 (2) where L 1 -bis(3,5dimethylpyrazol-1-ylmethyl)amine have been reported.The products, isolated in one-pot synthesis, contain 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 biological activity of complex 2 was investigated. The complex 2 exhibited anti-proliferative activity towards 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 anti-cancer properties. *
AbstractExperimental and theoretical studies on the structure and spectroscopic properties of two complexes: [VOL 1 (NCS) 2 ] (1) and [VOL 1 (NCS) 2 ]·C 6 H 5 CH 3 (2) where L 1 -bis(3,5dimethylpyrazol-1-ylmethyl)amine have been reported.The products, isolated in one-pot synthesis, contain multipodal princer 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 biological activity of complex 2 was investigated. The complex 2 exhibited anti-proliferative activity towards 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 anti-cancer properties. Fig.2. Normalized Hirshfeld surface around the [VOL 1 (NCS) 2 ] molecules (a) in 1 and (b) in 2. Chain patterns created (c) by hydrogen bonds in 1 and (d) by C-H···π interactions in 2.