Synthesis, XRD, hirshfeld surface analysis, ESP, HOMO-LUMO, quantum chemical modeling and anticancer activity of di(p-methyl benzyl)(dibromo)(1,10-phenanthroline) tin(IV) complex

The di(p-methyl benzyl)(dibromo)(1,10-phenanthroline)tin(IV) complex (M2) was synthesized and experimentally proved by FT-IR, FT-Raman, 1HNMR, 13CNMR, 119SnNMR, and XRD. The above-synthesized complex is used to compare its theoretical results with experimental results like bond length, bond angle, dihedral angle, FTIR and FT-Raman. The theoretical results are obtained using Gaussian software. Quantum chemical calculation done by Multiwfn software package. HOMO-LUMO and ESP have been studied in the DFT method using the B3LYP/LanL2DZ basis set. X-ray study confirmed the complex and crystallization by monoclinic space group with P21/c, hydrogen bonding formed through bromide anion via C -H***Br. The crystal of the complex M2 shows tin atom is in a regular octahedral geometry. Finally, anticancer activity was also studied in this complex in various cell lines, like MCF7, PC3, U87, and U937. The anticancer activity results indicate the complex has the highest activity compare with standard drug cisplatin.