Molecular structures of antitumor active Pd(II) and Pt(II) complexes of N,N-donor benzimidazole methyl ester

摘要

[MLCl_2] ? zH_2O ? C_2H_5OH (L = 2-[(l H-benzimidazol-2-ylmethyl)-amino]-benzoic acid methyl ester;;M = Pd, z = 2: M = Pl, z = 0) complexes were synthesized as potential antitumor compounds and their structures were elucidated by elemental analysis and spectroscopic data. Theoretical molecular structures were investigated by the DFT/B3LYP method using the LANL2DZ basis set. The calculated molecular parameters, bond distances, and angles, revealed a square-planar geometry around the metal through pyridine-type nitrogen (N_(py)) of benzimidazole and the secondary amino group (NH_(sec)). The lone pair interaction LP(2)048 of ethanol with anti-bonding σ~*(C(16)-H(29)) is an evidence for charge transfer from ethanol to platinum. The electronic movement and assignment of electronic spectra were carried out by TD-DFT calculations. The ligand in comparison to its metal complexes was screened for antibacterial activity and cytotoxicity.