Polymorphism of 1,3-Phenylene Bis(diselenadiazolyl). Solid-State Structural and Electronic Properties of β-1,3-[(Se2N2C)C6H4(CN2Se2)]

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

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Abstract

The solid-state characterization of a second or β-phase of the 1,3-phenylene-bridged diselenadiazolyl diradical 1,3-[(Se2N2C)C6H4(CN2Se2)] is reported. Crystals of this β-phase are monoclinic, space group P21/n, with a = 9.108 (6), b = 15.233 (13), c = 16.110 (5) Å, β = 103.37 (5)°, Z = 8. The crystal structure consists of chain-like arrays of discrete dimers (4 per unit cell), although one intradimer Se-Se linkage is notably longer (3.411 Å) than the other three (3.125, 3.196, 3.204 Å). The dimer units lie in chains that are linked by a complex three-dimensional array of Se-Se contacts. Variable-temperature single-crystal conductivity measurements on this phase indicate a band gap of 0.77 eV. Consistent with the conductivity measurements, extended Hückel band structure calculations suggest a relatively isotropic electronic structure.

Original languageEnglish
Pages (from-to)1729-1732
Number of pages4
JournalJournal of the American Chemical Society
Volume114
Issue number5
DOIs
Publication statusPublished - 1 Feb 1992
Externally publishedYes

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Polymorphism
Electronic properties
Dimers
Structural properties
Temperature
Band structure
Electronic structure
Energy gap
Crystal structure
Single crystals
Crystals

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Cordes, A. W. ; Haddon, R. C. ; Palstra, T. T.M. ; Schneemeyer, L. F. ; Waszczak, J. V. ; Hicks, R. G. ; Oakley, R. T. / Polymorphism of 1,3-Phenylene Bis(diselenadiazolyl). Solid-State Structural and Electronic Properties of β-1,3-[(Se2N2C)C6H4(CN2Se2)]. In: Journal of the American Chemical Society. 1992 ; Vol. 114, No. 5. pp. 1729-1732.
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title = "Polymorphism of 1,3-Phenylene Bis(diselenadiazolyl). Solid-State Structural and Electronic Properties of β-1,3-[(Se2N2C)C6H4(CN2Se2)]",
abstract = "The solid-state characterization of a second or β-phase of the 1,3-phenylene-bridged diselenadiazolyl diradical 1,3-[(Se2N2C)C6H4(CN2Se2)] is reported. Crystals of this β-phase are monoclinic, space group P21/n, with a = 9.108 (6), b = 15.233 (13), c = 16.110 (5) {\AA}, β = 103.37 (5)°, Z = 8. The crystal structure consists of chain-like arrays of discrete dimers (4 per unit cell), although one intradimer Se-Se linkage is notably longer (3.411 {\AA}) than the other three (3.125, 3.196, 3.204 {\AA}). The dimer units lie in chains that are linked by a complex three-dimensional array of Se-Se contacts. Variable-temperature single-crystal conductivity measurements on this phase indicate a band gap of 0.77 eV. Consistent with the conductivity measurements, extended H{\"u}ckel band structure calculations suggest a relatively isotropic electronic structure.",
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Polymorphism of 1,3-Phenylene Bis(diselenadiazolyl). Solid-State Structural and Electronic Properties of β-1,3-[(Se2N2C)C6H4(CN2Se2)]. / Cordes, A. W.; Haddon, R. C.; Palstra, T. T.M.; Schneemeyer, L. F.; Waszczak, J. V.; Hicks, R. G.; Oakley, R. T.

In: Journal of the American Chemical Society, Vol. 114, No. 5, 01.02.1992, p. 1729-1732.

Research output: Contribution to journalArticleAcademicpeer-review

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T1 - Polymorphism of 1,3-Phenylene Bis(diselenadiazolyl). Solid-State Structural and Electronic Properties of β-1,3-[(Se2N2C)C6H4(CN2Se2)]

AU - Cordes, A. W.

AU - Haddon, R. C.

AU - Palstra, T. T.M.

AU - Schneemeyer, L. F.

AU - Waszczak, J. V.

AU - Hicks, R. G.

AU - Oakley, R. T.

PY - 1992/2/1

Y1 - 1992/2/1

N2 - The solid-state characterization of a second or β-phase of the 1,3-phenylene-bridged diselenadiazolyl diradical 1,3-[(Se2N2C)C6H4(CN2Se2)] is reported. Crystals of this β-phase are monoclinic, space group P21/n, with a = 9.108 (6), b = 15.233 (13), c = 16.110 (5) Å, β = 103.37 (5)°, Z = 8. The crystal structure consists of chain-like arrays of discrete dimers (4 per unit cell), although one intradimer Se-Se linkage is notably longer (3.411 Å) than the other three (3.125, 3.196, 3.204 Å). The dimer units lie in chains that are linked by a complex three-dimensional array of Se-Se contacts. Variable-temperature single-crystal conductivity measurements on this phase indicate a band gap of 0.77 eV. Consistent with the conductivity measurements, extended Hückel band structure calculations suggest a relatively isotropic electronic structure.

AB - The solid-state characterization of a second or β-phase of the 1,3-phenylene-bridged diselenadiazolyl diradical 1,3-[(Se2N2C)C6H4(CN2Se2)] is reported. Crystals of this β-phase are monoclinic, space group P21/n, with a = 9.108 (6), b = 15.233 (13), c = 16.110 (5) Å, β = 103.37 (5)°, Z = 8. The crystal structure consists of chain-like arrays of discrete dimers (4 per unit cell), although one intradimer Se-Se linkage is notably longer (3.411 Å) than the other three (3.125, 3.196, 3.204 Å). The dimer units lie in chains that are linked by a complex three-dimensional array of Se-Se contacts. Variable-temperature single-crystal conductivity measurements on this phase indicate a band gap of 0.77 eV. Consistent with the conductivity measurements, extended Hückel band structure calculations suggest a relatively isotropic electronic structure.

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