Preparation and Solid-State Structural, Electronic, and Magnetic Properties of the 1,3,5-Benzene-Bridged Tris(1,2,3,5-dithiadiazolyl) [1,3,5-C6H3(CN2S2)3]

A. W. Cordes; R. C. Haddon; R. G. Hicks; R. T. Oakley; T. T.M. Palstra; L. F. Schneemeyer; J. V. Waszczak

doi:10.1021/ja00039a008

Preparation and Solid-State Structural, Electronic, and Magnetic Properties of the 1,3,5-Benzene-Bridged Tris(1,2,3,5-dithiadiazolyl) [1,3,5-C₆H₃(CN₂S₂)₃]

A. W. Cordes^*, R. C. Haddon, R. G. Hicks, R. T. Oakley, T. T.M. Palstra, L. F. Schneemeyer, J. V. Waszczak

^*Corresponding author for this work

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Abstract

The preparation and solid-state characterization of the trifunctional radical 1,3,5-benzenetris(1,2,3,5-dithiadiazolyl) [4,4′,4″-(1,3,5-benzenetriyl)tris[1,2,3,5-dithiadiazolyl], 1,3,5-C₆H₃(CN₂S₂)₃] are described. The crystals belong to the monoclinic space group P2₁/c, with a = 6.927 (2), b = 19.798 (3), c = 19.393 (3), and β = 99.80 (2) Å³. The crystal structure consists of stacks of triradicals running parallel to x. Each radical center associates with a neighboring radical, generating alternating long (mean 3.832 Å) and short (mean 3.117 Å) interradical S···S contacts along the stack; only two of the three crystallographically distinct bond alternation waves so generated are in-phase. The packing of triradical stacks produces an extensive network of close interstack S···S contacts. The compound is diamagnetic at room temperature, but paramagnetic defects begin to appear near 450 K. The room-temperature single-crystal conductivity is near 10^-7 S cm^-1. Extended Hückel band structure calculations reveal a band gap of 0.8 eV.

Original language	English
Pages (from-to)	5000-5004
Number of pages	5
Journal	Journal of the American Chemical Society
Volume	114
Issue number	13
DOIs	https://doi.org/10.1021/ja00039a008
Publication status	Published - 1 Jun 1992
Externally published	Yes

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Cordes, A. W., Haddon, R. C., Hicks, R. G., Oakley, R. T., Palstra, T. T. M., Schneemeyer, L. F., & Waszczak, J. V. (1992). Preparation and Solid-State Structural, Electronic, and Magnetic Properties of the 1,3,5-Benzene-Bridged Tris(1,2,3,5-dithiadiazolyl) [1,3,5-C₆H₃(CN₂S₂)₃]. Journal of the American Chemical Society, 114(13), 5000-5004. https://doi.org/10.1021/ja00039a008

@article{e8ba6aed02054b75ba06a073513daae1,

title = "Preparation and Solid-State Structural, Electronic, and Magnetic Properties of the 1,3,5-Benzene-Bridged Tris(1,2,3,5-dithiadiazolyl) [1,3,5-C6H3(CN2S2)3]",

abstract = "The preparation and solid-state characterization of the trifunctional radical 1,3,5-benzenetris(1,2,3,5-dithiadiazolyl) [4,4′,4″-(1,3,5-benzenetriyl)tris[1,2,3,5-dithiadiazolyl], 1,3,5-C6H3(CN2S2)3] are described. The crystals belong to the monoclinic space group P21/c, with a = 6.927 (2), b = 19.798 (3), c = 19.393 (3), and β = 99.80 (2) {\AA}3. The crystal structure consists of stacks of triradicals running parallel to x. Each radical center associates with a neighboring radical, generating alternating long (mean 3.832 {\AA}) and short (mean 3.117 {\AA}) interradical S···S contacts along the stack; only two of the three crystallographically distinct bond alternation waves so generated are in-phase. The packing of triradical stacks produces an extensive network of close interstack S···S contacts. The compound is diamagnetic at room temperature, but paramagnetic defects begin to appear near 450 K. The room-temperature single-crystal conductivity is near 10-7 S cm-1. Extended H{\"u}ckel band structure calculations reveal a band gap of 0.8 eV.",

author = "Cordes, {A. W.} and Haddon, {R. C.} and Hicks, {R. G.} and Oakley, {R. T.} and Palstra, {T. T.M.} and Schneemeyer, {L. F.} and Waszczak, {J. V.}",

year = "1992",

month = jun,

day = "1",

doi = "10.1021/ja00039a008",

language = "English",

volume = "114",

pages = "5000--5004",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

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Preparation and Solid-State Structural, Electronic, and Magnetic Properties of the 1,3,5-Benzene-Bridged Tris(1,2,3,5-dithiadiazolyl) [1,3,5-C₆H₃(CN₂S₂)₃]. / Cordes, A. W.; Haddon, R. C.; Hicks, R. G. et al.
In: Journal of the American Chemical Society, Vol. 114, No. 13, 01.06.1992, p. 5000-5004.

Research output: Contribution to journal › Article › Academic › peer-review

TY - JOUR

T1 - Preparation and Solid-State Structural, Electronic, and Magnetic Properties of the 1,3,5-Benzene-Bridged Tris(1,2,3,5-dithiadiazolyl) [1,3,5-C6H3(CN2S2)3]

AU - Cordes, A. W.

AU - Haddon, R. C.

AU - Hicks, R. G.

AU - Oakley, R. T.

AU - Palstra, T. T.M.

AU - Schneemeyer, L. F.

AU - Waszczak, J. V.

PY - 1992/6/1

Y1 - 1992/6/1

N2 - The preparation and solid-state characterization of the trifunctional radical 1,3,5-benzenetris(1,2,3,5-dithiadiazolyl) [4,4′,4″-(1,3,5-benzenetriyl)tris[1,2,3,5-dithiadiazolyl], 1,3,5-C6H3(CN2S2)3] are described. The crystals belong to the monoclinic space group P21/c, with a = 6.927 (2), b = 19.798 (3), c = 19.393 (3), and β = 99.80 (2) Å3. The crystal structure consists of stacks of triradicals running parallel to x. Each radical center associates with a neighboring radical, generating alternating long (mean 3.832 Å) and short (mean 3.117 Å) interradical S···S contacts along the stack; only two of the three crystallographically distinct bond alternation waves so generated are in-phase. The packing of triradical stacks produces an extensive network of close interstack S···S contacts. The compound is diamagnetic at room temperature, but paramagnetic defects begin to appear near 450 K. The room-temperature single-crystal conductivity is near 10-7 S cm-1. Extended Hückel band structure calculations reveal a band gap of 0.8 eV.

AB - The preparation and solid-state characterization of the trifunctional radical 1,3,5-benzenetris(1,2,3,5-dithiadiazolyl) [4,4′,4″-(1,3,5-benzenetriyl)tris[1,2,3,5-dithiadiazolyl], 1,3,5-C6H3(CN2S2)3] are described. The crystals belong to the monoclinic space group P21/c, with a = 6.927 (2), b = 19.798 (3), c = 19.393 (3), and β = 99.80 (2) Å3. The crystal structure consists of stacks of triradicals running parallel to x. Each radical center associates with a neighboring radical, generating alternating long (mean 3.832 Å) and short (mean 3.117 Å) interradical S···S contacts along the stack; only two of the three crystallographically distinct bond alternation waves so generated are in-phase. The packing of triradical stacks produces an extensive network of close interstack S···S contacts. The compound is diamagnetic at room temperature, but paramagnetic defects begin to appear near 450 K. The room-temperature single-crystal conductivity is near 10-7 S cm-1. Extended Hückel band structure calculations reveal a band gap of 0.8 eV.

UR - http://www.scopus.com/inward/record.url?scp=0000243843&partnerID=8YFLogxK

U2 - 10.1021/ja00039a008

DO - 10.1021/ja00039a008

M3 - Article

AN - SCOPUS:0000243843

SN - 0002-7863

VL - 114

SP - 5000

EP - 5004

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 13

ER -

Preparation and Solid-State Structural, Electronic, and Magnetic Properties of the 1,3,5-Benzene-Bridged Tris(1,2,3,5-dithiadiazolyl) [1,3,5-C₆H₃(CN₂S₂)₃]

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