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New cis-platin analogs Pd II and Pt II complexes of (1H-benzimidazol-2-ylmethyl)-N-(4-chloro-phenyl)-amine (L Cl ) and (1H-benzimidazol-2-ylmethyl)-N-(4-iodo-phenyl)-amine (L I ) were prepared as potential antitumor compounds, characterized (elemental analysis, TG/DTA, FT IR, 1 H NMR, MS, UV–Vis. and conductance measurements) and tested for their cytotoxic activities against MCF7, HCT and HEPG2. The antibacterial activity was tested on against Staphylococcus aureus , Bacillus subtilis , Streptococcus faecalis , Escherichia coli , Pseudomonas aeruginosa and Neisseria gonorrhea . The effect of the aniline substituent on the toxicity was discussed. The experimental studies were complemented by quantum chemical calculations. TD-DFT calculations were carried out to understand the electronic structure and to explain the related experimental findings. Natural bond orbital analysis was performed to provide details about the electronic arrangement, type of hybridization and the nature of bonding. [ABSTRACT FROM AUTHOR]

Highlights: [•] Binuclear and polynuclear CuII acetate complexes were prepared. [•] Strong anti-ferromagnetic behavior was observed. [•] Presence of another bridging ligand altered the magnetic behavior. [•] Anionic effect was established by comparison with the chloro complex. [•] Correlation between experimental and theoretical data was performed. [Copyright &y& Elsevier]

Abstract: Two new charge transfer complexes (L1,2 →DDQ; L1 =(1H-benzimidazol-2-ylmethyl)-N-phenyl amine, L2 =(1H-benzimidazol-2-ylmethyl)-(4-nitro-phenyl)-amine, and DDQ=2,3-dichloro-5,6-dicyano-1,4-benzoquinone) have been synthesized and characterized by a variety of physico-chemical techniques. The experimental studies were complemented by quantum chemical calculations at DFT/B3LYP level of theory. Electronic structures were investigated by TD-DFT method and the descriptions of frontier molecular orbitals and the relocation of the electron density were determined. Stability of the molecule arises from hyperconjugative interactions, charge delocalization and hydrogen bonding has been analyzed using natural bond orbital (NBO) analysis. 1H NMR chemical shifts were computed at B3LYP/6-311+G(2d,p) level of theory by Gauge-invariant atomic orbital (GIAO) in DMSO as a solvent using the polarizable continuum model (PCM). Photometric titration was carried out to shed more light about the stoichiometry of the formed complexes in the solution. Spectral data were analyzed in terms of formation constant, molar extinction coefficient, oscillator strength, dipole moment, standard free energy, and ionization potential. [Copyright &y& Elsevier]