Five bis-triazole zinc(II) chloride complexes exhibiting solid-state fluorescence were prepared in 58–99% isolated yields and fully characterized by HRESI-MS, IR, 1H- and CP-MAS TOSS 13C{1H} NMR. Results of single-crystal XRD indicate that their crystal structures include the rare bifurcated N[sbnd]H⋯Cl noncovalent contacts. The estimated energy of these interactions is 1.3–1.9 kcal/mol (5.2–7.6 kcal/mol per each associate) as verified by DFT calculations at the ωB97XD/6-31G(d) level of theory and by QTAIM method. The complexes exhibit emission maxima in the range 372–422 nm and nanosecond lifetimes of the fluorescence. In the case of the 3-pheny-1-dimethylamino-1,2,4-triazole complex, a significant enhancement of quantum yield (ca. 20-fold) and blue shift of the emission maximum (33 nm) were observed relatively to the uncomplexed 1,2,4-triazole.

Original languageEnglish
Article number119660
JournalInorganica Chimica Acta
Publication statusPublished - 24 Sep 2020

Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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