【摘要】 以1,4-环己二酮和丙二腈为原料,合成出7,7,8,8-四氰基对苯醌二甲烷(TCNQ)晶体,并测定其结构。晶体属单斜晶系,空间群C_c,晶胞参数α=8.910(4),b=7.068(1),c=16.403(1),β=98.510°,Z=8。结构参数经块矩阵最小二乘法精修后,最后的偏离因子R=0.034。此外,对该化合物还进行了红外光谱,紫外可见光谱和电化学氧化还原特性的测定,并结合量子化学计算探讨了TCNQ的电子结构和性能之间的关系。更多还原

【Abstract】 The crystal of 7, 7, 8,8-tetracyanoquinodimethane (TCNQ) was prepared with 1,4-cyclohexanedione and malononitrile as starting material, and the crystal structure was determined by Ⅹ-ray diffraction. The compound crystallized in the monoctinic space group C_c with the unit-cell parameters: α=8.910(4), b=7.068(1), c=16.403(1), β=98.510(0)°, Ⅴ=1021.66 and Z=8. The block least-square refinement for all structural parameters gave final discrepancy factor R=0.034. The crystals were further studied by using IR, UV-Visible spectra and electrochemical measurements, and the electronic strueture of the TCNQ compound is discussed in combination with quantum-chemical calculations.更多还原