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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。
The crystal of 7,7,8,8-tetracyanoquinodimethane (TCNQ) was synthesized from 1,4-cyclohexanedione and malononitrile and its structure was determined. The crystal belongs to monoclinic system with space group C_c. The unit cell parameters α = 8.910 (4), b = 7.068 (1), c = 16.403 (1), β = 98.510 ° and Z = 8. After the structural parameters were refined by the least square method of block matrix, the final deviation factor R = 0.034. In addition, the infrared spectroscopy, UV-Vis spectra and electrochemical redox properties of the compound were also measured. The relationship between the electronic structure and the properties of TCNQ was also discussed in combination with quantum chemistry calculations.