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<p>A new series of palladium(II) complexes with α-keto-stabilized phosphonium ylide ligands having a general formula [Pd(μ-X)(PPh<sub>3</sub>CHC(O)C<sub>6</sub>H<sub>4</sub>R)]<sub>2</sub> [X = Br, <i>R</i> = <i>m</i>-OCH<sub>3</sub> (<b>C1</b>),<i> p</i>-NO<sub>2</sub> (<b>C2</b>),<i> p</i>-F (<b>C3</b>), X = Cl, <i>R</i> = <i>m</i>-OCH<sub>3</sub> (<b>C4</b>)] was prepared. Also, a single-crystal X-ray diffraction study was performed for the compounds <b>C1</b> and <b>C4</b>, which revealed a dimeric square-planar geometry around Pd(II) ions for these complexes. The spectroscopic and crystallographic results indicate that the phosphonium ylides coordinate to palladium(II) centers through the coordinatively active ylidic carbon atom and ortho-carbon atom of PPh<sub>3</sub> phenyl ring (ortho-palladation). Using theoretical methods, density function theory (DFT) calculations at the BP86/def2-SVP level of theory, the structures of dimeric palladium(II) [Pd(μ-Br)(PPh<sub>3</sub>CHC(O)C<sub>6</sub>H<sub>4</sub>R)]<sub>2</sub> [<i>R</i> = <i>p</i>-OCH<sub>3</sub> (<b>a</b>), <i>R</i> = <i>p</i>-NO<sub>2</sub> (<b>b</b>), <i>p</i>-F (<b>c</b>)] complexes were investigated. The strength and nature of donor − acceptor bonds between the phosphonium ylide (L) and Pd fragments were analyzed using natural bond orbital analysis (NBO).</p>

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A comprehensive study on the synthesis, X-ray characterization, and theoretical investigation of new dimeric palladium(II) complexes of phosphonium ylides

  • 期刊论文

  • 发表日期：

    2025年2月22日

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  • Faezeh Moniriyan,
  • Seyyed Javad Sabounchei,
  • Asieh Sedghi,
  • Robert W. Gable

摘要

A new series of palladium(II) complexes with α-keto-stabilized phosphonium ylide ligands having a general formula [Pd(μ-X)(PPh3CHC(O)C6H4R)]2 [X = Br, R = m-OCH3 (C1), p-NO2 (C2), p-F (C3), X = Cl, R = m-OCH3 (C4)] was prepared. Also, a single-crystal X-ray diffraction study was performed for the compounds C1 and C4, which revealed a dimeric square-planar geometry around Pd(II) ions for these complexes. The spectroscopic and crystallographic results indicate that the phosphonium ylides coordinate to palladium(II) centers through the coordinatively active ylidic carbon atom and ortho-carbon atom of PPh3 phenyl ring (ortho-palladation). Using theoretical methods, density function theory (DFT) calculations at the BP86/def2-SVP level of theory, the structures of dimeric palladium(II) [Pd(μ-Br)(PPh3CHC(O)C6H4R)]2 [R = p-OCH3 (a), R = p-NO2 (b), p-F (c)] complexes were investigated. The strength and nature of donor − acceptor bonds between the phosphonium ylide (L) and Pd fragments were analyzed using natural bond orbital analysis (NBO).