Two annulated triazapentadiene systems, viz. 1,3,5,7,9-pentaazanona-1,3,6,8-tetraenate chloride complexes of Pt II, form CCl 4 solvates, containing the Cl 3 C-Cl···Cl-Pt halogen bonds. These halogen bonds are firstly reported type of Cl 3 C-Cl···Cl-M contacts. In the X-ray structures of two solvates different non-covalent interactions were detected and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the M06/DZP-DKH level of theory. Estimated energies of these supramolecular contacts vary from 0.6 to 2.4 kcal/mol.

Original languageEnglish
Pages (from-to)9-17
Number of pages9
JournalZeitschrift fur Kristallographie - Crystalline Materials
Issue number1
Publication statusPublished - 1 Jan 2019

Scopus subject areas

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

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