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Abstract <p>This article presents the synthesis and detailed structural investigation of a new palladium(II) heteroligand complex <i>trans</i>-[PdCl(CNXyl)<sub>2</sub>(C{CN(H)Xyl}<sub>2</sub>)]Cl, containing an acyclic diaminocarbene ligand and two isocyanide ligands. X-ray diffraction and NMR spectroscopy revealed that complex is stabilized both in the crystal and in solution by a system of N–H···Cl<sup>–</sup> hydrogen bonds formed between one chloride anion and two N–H groups of the diaminocarbene ligand (N–H···Cl<sup>–</sup>···H–N), with calculated energies of 3.8–5.4&#xa0;kcal/mol. A Cambridge Structural Database search identified 22 other palladium(II) acyclic diaminocarbene complexes with similar N–H···X···H–N (X = Cl<sup>–</sup>, Br<sup>–</sup>, O=C&lt;, O=S&lt;, etc.) hydrogen-bonded systems. The complex demonstrated significant antiproliferative activity against the triple-negative breast cancer cell line MDA-MB-231, with an IC<sub>50</sub> value of 5.55 ± 0.45 µM, which is four times higher than that of cisplatin.</p>

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Synthesis, Structural Features, and Antiproliferative Activity of Heteroligand Palladium(II) Complex Containing an Acyclic Diaminocarbene Ligand

  • 期刊论文

  • 发表日期：

    2026年1月1日

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  • M. V. Kashina,
  • M. A. Kinzhalov

摘要

Abstract

This article presents the synthesis and detailed structural investigation of a new palladium(II) heteroligand complex trans-[PdCl(CNXyl)2(C{CN(H)Xyl}2)]Cl, containing an acyclic diaminocarbene ligand and two isocyanide ligands. X-ray diffraction and NMR spectroscopy revealed that complex is stabilized both in the crystal and in solution by a system of N–H···Cl– hydrogen bonds formed between one chloride anion and two N–H groups of the diaminocarbene ligand (N–H···Cl–···H–N), with calculated energies of 3.8–5.4 kcal/mol. A Cambridge Structural Database search identified 22 other palladium(II) acyclic diaminocarbene complexes with similar N–H···X···H–N (X = Cl–, Br–, O=C<, O=S<, etc.) hydrogen-bonded systems. The complex demonstrated significant antiproliferative activity against the triple-negative breast cancer cell line MDA-MB-231, with an IC50 value of 5.55 ± 0.45 µM, which is four times higher than that of cisplatin.