Synthesis, crystal structure, Hirshfeld surface analysis, DFT studies and biological evaluation of bis(acetonitrile)bromido(η6-1-isopropyl-4-methylbenzene)osmium(II) hexafluoroantimonate.

The complex bis(acetonitrile)bromido(η6-1-isopropyl-4-methylbenzene)osmium(II) hexafluoroantimonate, [OsBr(C10H14)(CH3CN)2]SbF6 (1) crystallizes as a triclinic system in space group P1 (no. 2), consisting of two cationic osmium(II) complex ions and two anionic hexafluoroantimonate counterions in each cell. Density Functional Theory (DFT) calculations were performed at the B3LYP/LanL2DZ and B3LYP/Def2 − SVP/Def2 − TZVP levels of theory. Reactivity descriptors and charge transfer properties were computed using frontier molecular orbital analysis. The DFT-optimized model systems from both basis sets were comparable to the experimentally determined X-ray diffraction results. Hirshfeld surface analysis shows significant non-covalent interactions including hydrogen bonds and halogen interactions. The MTT technique was utilized to conduct an in vitro cytotoxicity assay of 1 against cancerous cell lines (MCF-7 and A549) and normal cells (HEK293). Complex 1 is potent towards cancer cells as evidenced by the IC50 values of 5.02 ± 0.05 µM for MCF-7 cells and 13.36 ± 0.04 µM for A549 cells. Complex 1 demonstrated lower toxicity to normal cells with an IC50 value of 26.76 ± 0.08 µM for the HEK293 cell line compared to the doxorubicin standard with an IC50 value of 1.2 ± 0.1 µM. [ABSTRACT FROM AUTHOR]