Isomorphous Series of PdII-Containing Halogen-Bond Donors Exhibiting Cl/Br/I Triple Halogen Isostructural Exchange

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3 Citations (Scopus)


Two isomorphous series including the adducts trans-[PdI2(CNC6H4-4-X)2]·2I2 [(1-3)·2I2; X = Cl 1, Br 2, I 3] and the complexes cis-[PdCl2(CNC6H4-4-X)(PPh3)] (4-6; X = Cl 4, Br 5, I 6) were characterized by X-ray crystallography. Inspection of the X-ray diffraction data allowed the identification of halogen-bonding C-X···I-I in (1-3)·2I2 and C-X···Cl-[Pd] in 4-6 thus providing a rare example of the triple Cl/Br/I exchange of σ-hole donating halogens. In accord with the conducted theoretical considerations, the strength of these XBs are in the range of 0.9-2.8 kcal/mol, and these contacts are of a noncovalent nature. The calculated maximum electrostatic potentials on the σ-hole donating X centers of CNC6H4-4-X on the 0.001 au molecular surfaces for both (1-3)·2I2 and 4-6 series are increased along with the decrease of relative XB lengths. These data are consistent with Politzer and co-workers conclusions that are based exclusively on theoretical ground.

Original languageEnglish
Pages (from-to)1975-1984
JournalCrystal Growth and Design
Issue number3
Early online date12 Feb 2020
Publication statusPublished - 4 Mar 2020

Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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