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A novel compound, (IBzQl)(TCNQ)2 2 (IBzQl = 1-(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 P1 with a = 8.3540(17), b = 13.284(3), c = 16.185(3), α = 82.12(3), β = 75.19(3), γ = 72.34o, V = 1651.2(6)3, Z = 2, C40H21IN9, Mr = 754.56, Dc = 1.518 g/cm3, μ = 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 Δ/kB = 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 Hückel method were performed, and the results support the analyses of both crystal structure and IR spectra.
A novel compound, (IBzQl) (TCNQ) 2 2 (IBzQl = 1- (4-iodobenzyl) quinolinium and TCNQ = 7,7,8,8-tetracyanoquinodimethane has been fabricated and X-ray single-crystal structurally analyzed. compound crystallizes in the triclinic system with space group P1 with a = 8.3540 (17), b = 13.284 (3), c = 16.185 3, α = 82.12 o = V = 1651.2 (6) 3, Z = 2, C40H21IN9, Mr = 754.56, Dc = 1.518 g / cm3, μ = 1.015 mm-1, S = 1.010, F (000) = 754, R = wR = 0.0948. The structure analysis shows that 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 (2 ~ 300 K) for 2 exhibits spin gap of singlet-triplet feature, and the best fit gave Δ / kB = 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 Hückel method were performed, and the results support the analyzes of both crystal structure and IR spectra.