DOI

A yellow bromobismuthate ((2-BrPy)2H)[BiBr4] (1, 2-BrPy=2-bromopyridinium) transforms into the unusually deeply colored cherry-red (2-BrPyH)2[BiBr5] (2). A combination of structural studies and theoretical calculations confirms that the appearance of short non-covalent BrBr interactions (≈3.3Å) in 2 is responsible for the anion-to-cation charge transfer (LP(Brligand)→σ*(Br-C)), yielding dramatic changes in optical behavior. This effect opens the way towards novel halogen bonding-templated halometalate-based hybrid materials with enhanced optical properties.

Original languageEnglish
Pages (from-to)15612-15616
JournalChemistry - A European Journal
Volume23
Issue number62
DOIs
StatePublished - 2017

    Scopus subject areas

  • Chemistry(all)

    Research areas

  • Charge transfer, DFT calculations, Halogen bonding, Halometalates, QTAIM

ID: 9271744