Synthesis, Single Crystal (XRD), Spectral Characterization (FT-IR, FT-Raman, 1HNMR, 13CNMR, 119Sn NMR), Computational (DFT), Quantum Chemical Modeling and Anticancer Activity Studies of Di(p-Bromobenzyl) (Dibromo) (1, 10-Phenanthroline) Tin (IV) Complex

Abstract

The complex Di(p-bromobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex (4BRBR) were synthesized and experimentally proved at FT-IR, FT-Raman, 1HNMR, 13CNMR, 119SnNMR and XRD. DFT method used for comparison of theoretical and experimental method, theoretical method optimized to use for B3LYP/LanL2DZ basic set level. The complete vibrational spectral investigation was designed from VEDA program package. Quantum chemical calculated with help of Multiwfn software package. X-ray study confirmed the complex and crystallization by monoclinic space group with P21/c, hydrogen bonding formed through bromine atom such as C---H---Br (Sn-Br---H-Phen), and weak interaction observed at C---H---Br. The crystal of the complex 4BRBR shows tin atom is in regular octahedral geometry. Finally anticancer activity also studied in this complex in various cell lines like PC3 (Human prostate cancer cell), MCF7 (Breast cancer cell), U937 (Blood cancer cell) and U87 Brain cancer cell). The anticancer activity results clearly indicate the MCF7 cell line (Breast cancer cell) has higher anticancer activity compared to standard drug cisplatin and other cell lines which is 7.8 µg/ml concentrations.