π-Stacked structure of thiadiazolo-fused benzotriazinyl radical: Crystal structure and magnetic properties

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Abstract

A novel benzotriazinyl radical with a 2,1,3-thiadiazolo fused ring (1,3-diphenyl-1,2-dihydro-[1,2,5]thiadiazolo[3′,4′:3,4]benzo[1,2-e]-1,2,4-triazine-2-yl; NSNBT) was prepared and characterized by ESR measurement, cyclic voltammetry, and X-ray crystallographic analysis. By a detailed study of bond lengths and angles, it was found that the molecular structure of NSNBT borrows characteristics both from 2,1,3-benzothiadiazole and from the unsubstituted benzotriazinyl radical, and the central phenyl ring presents a phenanthrene-type bond alternation. Molecules were shown to be arranged in a π-stacked columnar structure, with columns connected to each other through sulfur-sulfur interactions in the crystal. It exhibited strong antiferromagnetic interactions (J/kB = -434 K) derived from its dimer structure.

Original languageEnglish
Pages (from-to)11-14
Number of pages4
JournalChemical Physics Letters
Volume626
DOIs
Publication statusPublished - 2015 Apr 17

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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