Cyclometalated Pd(II) and Pt(II) complexes of unsymmetrical phosphonium ylides Ph₂P(CH₂)_nPPh₂C(H)C(O)C₆H₄R (R = Ph, n = 2 (Y¹); R = NO₂, n = 1 (Y²)) have been prepared through a simple procedure to explore new directions in stereoselective catalysis and antitumor metallodrugs. The new pallada- and platinacycle complexes have been characterized by spectroscopic, crystallographic, and density functional theory methods. Catalytic activity and in vitro cytotoxicity of these compounds, as assessed, respectively, using the Mizoroki–Heck reaction and a human tumor cell line, have been evaluated. In particular, a mechanistic pathway of the Heck reaction catalyzed by Pd(II) complex (1) with a chelating P,C- ligand has been investigated by DFT studies. The computational results were in agreement with those of experiments, which demonstrate the high stereoselectivity in the Pd-catalyzed Csp²–Csp² cross coupling reaction and the origin of an observed coordination mode in the prepared complexes. In this article, the cytotoxicity effects of four-coordinated Pt(II) complex (2) against MCF-7 cells clearly reveal its great potential as an antitumor agent.

中文翻译：

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P，C-给体配体的 单核钯（ii）和铂（ii）配合物：高度立体选择性Mizoroki-Heck反应的合成，晶体结构，细胞毒性和机理研究†

非对称phospho的环金属化Pd（II）和Pt（II）配合物Ph ₂ P（CH ₂）_n PPh ₂ C（H）C（O）C ₆ H ₄ R（R = Ph，n = 2（Y ¹） ; R = NO ₂，n = 1（Y ²））已通过简单的方法制备，以探索立体选择性催化和抗肿瘤金属药物的新方向。新的Pallada-和platinacycle配合物已通过光谱，晶体学和密度泛函理论方法进行了表征。催化活性和体外分别使用Mizoroki-Heck反应和人类肿瘤细胞系评估了这些化合物的细胞毒性。特别地，已经通过DFT研究研究了由具有螯合的P，C-配体的Pd（II）配合物（1）催化的Heck反应的机理途径。计算结果与实验结果吻合，实验表明在Pd催化的Csp ² -Csp ²交叉偶联反应中具有高立体选择性，并且在制备的配合物中观察到配位模式。在本文中，四配位Pt（II）配合物的细胞毒性作用（2）对抗MCF-7细胞的作用清楚地揭示了其作为抗肿瘤剂的巨大潜力。