TY - JOUR
T1 - Synthesis, crystal structure, and magnetic properties of a quasi-one-dimensional compound based on TCNQ
AU - Liu, Guang Xiang
AU - Yan, Juan
AU - Zhu, Kun
AU - Chen, Hong
AU - Ren, Xiao Ming
PY - 2009
Y1 - 2009
N2 - A novel compound, (IBzQl)(TCNQ)2 2 (IBzQl = l-(4-iodobenzyl)quinolinium and TCNQ = 7,7,8,8-tetracyanoquinodimethane) has been fabricated and X-ray single-crystal structurally analyzed. This compound crystallizes in the triclinic system, space group Pi with a = 8.3540(17), b = 13.284(3), c = 16.185(3) A, α= 82.12(3),βl = 75.19(3), r= 72.34°, V= 1651.2(6) A3, Z = 2, C40H21IN9, Mr = 754.56, Dc =1.518 g/cm3, /u = 1.015 mm-1, S = 1.010, F(000) = 754, R = 0.0387 and wR = 0.0948. The structure analysis shows that the anions are stacked into column with tetrads, and there are two types of TCNQ entries (TCNQ-1 and TCNQ0) in agreement with the IR spectra analysis of the compound. The temperature dependence of the magnetic susceptibility (2-300 K) for 2 exhibits spin gap of singlet-triplet feature, and the best fit gave A/Icb = 1523.4 K. In order to understand both magnetic behavior and local charge distribution of [(TCNQ) 2]~ unit, the molecular orbital calculations and analysis based on extended Htickel method were performed, and the results support the analyses of both crystal structure and IR spectra.
AB - A novel compound, (IBzQl)(TCNQ)2 2 (IBzQl = l-(4-iodobenzyl)quinolinium and TCNQ = 7,7,8,8-tetracyanoquinodimethane) has been fabricated and X-ray single-crystal structurally analyzed. This compound crystallizes in the triclinic system, space group Pi with a = 8.3540(17), b = 13.284(3), c = 16.185(3) A, α= 82.12(3),βl = 75.19(3), r= 72.34°, V= 1651.2(6) A3, Z = 2, C40H21IN9, Mr = 754.56, Dc =1.518 g/cm3, /u = 1.015 mm-1, S = 1.010, F(000) = 754, R = 0.0387 and wR = 0.0948. The structure analysis shows that the anions are stacked into column with tetrads, and there are two types of TCNQ entries (TCNQ-1 and TCNQ0) in agreement with the IR spectra analysis of the compound. The temperature dependence of the magnetic susceptibility (2-300 K) for 2 exhibits spin gap of singlet-triplet feature, and the best fit gave A/Icb = 1523.4 K. In order to understand both magnetic behavior and local charge distribution of [(TCNQ) 2]~ unit, the molecular orbital calculations and analysis based on extended Htickel method were performed, and the results support the analyses of both crystal structure and IR spectra.
KW - Crystal structure
KW - Magnetic property
KW - TCNQ
UR - http://www.scopus.com/inward/record.url?scp=67650354211&partnerID=8YFLogxK
M3 - 文章
AN - SCOPUS:67650354211
SN - 0254-5861
VL - 28
SP - 181
EP - 186
JO - Jiegou Huaxue
JF - Jiegou Huaxue
IS - 2
ER -