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چکیده
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The new Pd/Pt(II) complexes, [MBr2(Ph2PCH2PPh2C(H)C(O)C6H4-mBr)] (M¼ Pd (1); M¼ Pt (2)), with unsymmetrical phosphorus ylide [Ph2PCH2PPh2¼C(H)C(O)C6H4Br] (Y) have been synthesized through a simple procedure and were screened in a search for novel antitumor agents. These compounds were characterized by FT-IR, NMR (1H, 13C and 31P) spectroscopic methods and density functional theory methods. The crystal structures of 1 and 2 were elucidated by single-crystal X-ray diffraction. The results indicated that the complexes were P,C-chelated. Also, a theoretical study on the structure of the complexes has been investigated at the BP86/def2-SVP level of theory. The nature of metal-ligand bonds in the complexes was analyzed using EDA and ETS-NOCV analyses. In particular, a mechanistic pathway of the Suzuki–Miyaura reaction catalyzed by Pd(II) complex 1 with a P,C-donor ligand has been investigated by DFT studies, which the computational results were in agreement with those of experiments. Moreover, the cytotoxic effects of the compounds were studied in four human carcinoma cell lines: PC3, A2780, MCF-7 and PC-12 by MTT assay. Compound 1 proved to be an outstanding potent cytotoxic agent against PC3 cell line and can be consider
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