TY - JOUR
T1 - Preparation and Solid-State Structural, Electronic, and Magnetic Properties of the 5-Cyano-1,3-benzene-Bridged Bis(1,2,3,5-dithiadiazolyl) and Bis(1,2,3,5-diselenadiazolyl) [5-CN-1,3-C6H3(CN2E2)2] (E = S, Se)
AU - Cordes, A. W.
AU - Haddon, R. C.
AU - Hicks, R. G.
AU - Kennepohl, D. K.
AU - Oakley, R. T.
AU - Palstra, T. T.M.
AU - Schneemeyer, L. F.
AU - Scott, S. R.
AU - Waszczak, J. V.
PY - 1993/6/1
Y1 - 1993/6/1
N2 - The preparation and solid-state characterization of the bifunctional radicals [4,4′-(5-cyanobenzene)-l,3-bis(1,2,3,5-dithiadiazolyl)] and [4,4′-(5-cyanobenzene)-l,3-bis(1,2,3,5-diselenadiazolyl)] [5-CN-1,3-C6H3(CN2E2)2] (E = S, Se) are described. The crystals of the two title compounds are isomorphous and belong to the monoclinic space group P21/c, with (for E = S) a = 7.00(2), b = 30.050(6), c = 10.713(8) Å, β = 104.80(10)°, V = 2179(6) Å 3, Z = 8 and (for E = Se) a = 7.124(4), b = 30.50(2), c = 10.874(2) Å, β = 105.46(3)°, V = 2277(2) Å3, Z = 8. The crystal structures consist of stacks of diradicals running parallel to x; radical dimerization up and down the stack generates a zigzag arrangement, as seen in the related 1,3-phenylene structures. Along the stacking axis the mean intradimer E-E contacts are 3.12 (E = S) and 3.23 Å (E = Se), while the mean interdimer E---E distances are 3.89 (E = S) and 3.91 Å (E = Se). Magnetic and conductivity data are presented and discussed in light of extended Hückel band structure calculations.
AB - The preparation and solid-state characterization of the bifunctional radicals [4,4′-(5-cyanobenzene)-l,3-bis(1,2,3,5-dithiadiazolyl)] and [4,4′-(5-cyanobenzene)-l,3-bis(1,2,3,5-diselenadiazolyl)] [5-CN-1,3-C6H3(CN2E2)2] (E = S, Se) are described. The crystals of the two title compounds are isomorphous and belong to the monoclinic space group P21/c, with (for E = S) a = 7.00(2), b = 30.050(6), c = 10.713(8) Å, β = 104.80(10)°, V = 2179(6) Å 3, Z = 8 and (for E = Se) a = 7.124(4), b = 30.50(2), c = 10.874(2) Å, β = 105.46(3)°, V = 2277(2) Å3, Z = 8. The crystal structures consist of stacks of diradicals running parallel to x; radical dimerization up and down the stack generates a zigzag arrangement, as seen in the related 1,3-phenylene structures. Along the stacking axis the mean intradimer E-E contacts are 3.12 (E = S) and 3.23 Å (E = Se), while the mean interdimer E---E distances are 3.89 (E = S) and 3.91 Å (E = Se). Magnetic and conductivity data are presented and discussed in light of extended Hückel band structure calculations.
UR - http://www.scopus.com/inward/record.url?scp=0006975781&partnerID=8YFLogxK
U2 - 10.1021/cm00030a017
DO - 10.1021/cm00030a017
M3 - Article
AN - SCOPUS:0006975781
SN - 0897-4756
VL - 5
SP - 820
EP - 825
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 6
ER -