DOI

Short supramolecular Br center dot center dot center dot Br and I center dot center dot center dot I contacts in chalcogenides Ti4Se9I6, V4S9Br4, Ta4S9Br8, and Ta4Se9I8 with a square {M(4)Q(9)} core are theoretically studied by quantum chemical calculations within the density functional theory (omega B97XD/DZP-DKH) and the QTAIM topological analysis of the electron density distribution.

Original languageEnglish
Pages (from-to)1325-1331
Number of pages7
JournalJournal of Structural Chemistry
Volume62
Issue number9
DOIs
StatePublished - 1 Sep 2021

    Research areas

  • chalcogenide clusters, halogen bonds, noncovalent interactions, quantum chemical calculations, tantalum, titanium, vanadium, NIOBIUM, COMPLEXES, HALOGEN, CLUSTER, FEATURES

    Scopus subject areas

  • Materials Chemistry
  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

ID: 87960661