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 language | English |
|---|---|
| Pages (from-to) | 11-14 |
| Number of pages | 4 |
| Journal | Chemical Physics Letters |
| Volume | 626 |
| DOIs | |
| Publication status | Published - 2015 Apr 17 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)
Cite this
π-Stacked structure of thiadiazolo-fused benzotriazinyl radical : Crystal structure and magnetic properties. / Miura, Youhei; Yoshioka, Naoki.
In: Chemical Physics Letters, Vol. 626, 17.04.2015, p. 11-14.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - π-Stacked structure of thiadiazolo-fused benzotriazinyl radical
T2 - Crystal structure and magnetic properties
AU - Miura, Youhei
AU - Yoshioka, Naoki
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.
UR - http://www.scopus.com/inward/record.url?scp=84925679469&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84925679469&partnerID=8YFLogxK
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 -