Synthesis, single crystal (XRD), spectral characterization, computational (DFT), quantum chemical modelling and anticancer activity of di(p-bromobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex

Abstract

The structure of the complex Di(p-bromobenzyldibromo) (1, 10-phenanthroline) tin (IV) complex was confirmed by experiments with infrared, Raman, NMR, and a single crystal (4BRBR). For comparing theoretical and practical methods, the DFT method was used, with the theoretical method optimised to be used for the B3LYP/LanL2DZ basis set level. A software named Multiwfn was used to perform the quantum chemical calculations. The weak interaction observed at C----H----Br were confirmed by X-ray analysis. The tin atom regular octahedral geometry can be seen in the crystal structure of the complex. The anticancer activity of this complex was studied using PC3, MCF7, U937, and U87 cells. Results show that MCF7 (breast cancer cell) has a higher anticancer activity compared to cisplatin (standard drug) and other cell lines, which is 7.8 mg/l.