TY - JOUR
T1 - π-Stacked structure of thiadiazolo-fused benzotriazinyl radical
T2 - Crystal structure and magnetic properties
AU - Miura, Youhei
AU - Yoshioka, Naoki
N1 - Funding Information:
This work was partly supported by Grants-in-Aid for Scientific Research (No. 25620066 ) from the MEXT , Japan.
Publisher Copyright:
© 2015 Elsevier B.V.
PY - 2015/4/17
Y1 - 2015/4/17
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2015.03.009
DO - 10.1016/j.cplett.2015.03.009
M3 - Article
AN - SCOPUS:84925679469
VL - 626
SP - 11
EP - 14
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -