Stereoelectronic Mapping of Dithiocarbamates and Xanthates

Inorg Chem. 2023 Jan 9;62(1):295-303. doi: 10.1021/acs.inorgchem.2c03387. Epub 2022 Dec 23.

Abstract

A library of 12 palladium(II) complexes of the type [PdBr(iPr2-bimy)(L∧X)] comprising 10 dithiocarbamato (R2NCS2-) and two xanthato (ROCS2-) ligands have been prepared and fully characterized. With these complexes in hand, the electronic and steric properties of the bidentate, monoanionic ligands were evaluated using the HEP2 and %Vbur methodologies. Moreover, the construction of the first stereoelectronic map for dithiocarbamates enabled the in-principle identification of optimal ligand parameters for enhanced cytotoxic activities of their gold(III) complexes. This application of the stereoelectronic map showcases its viability as a useful tool to establish structure-activity relationships for rational ligand design.

MeSH terms

  • Antineoplastic Agents* / pharmacology
  • Gold
  • Ligands
  • Palladium
  • Structure-Activity Relationship

Substances

  • Ligands
  • Antineoplastic Agents
  • Gold
  • Palladium