论文部分内容阅读
设计采用新颖的Pummerer-氰化路线和用亚硫酰氯作S-转移试剂的路线合成了第一例全部连吸电子基的噻吩并[3,4-c]噻吩.用1HNMR,13CNMR,FTIR,元素分析和X射线衍射分析进行了表征.用B3LYP/6-31G*及B3LYP/6-311++G**方法全优化计算了1,3-二甲氧甲酰-4,6-二氰基吩并[3,4-c]噻吩分子,得到几何构型、总能量、标准熵、标准焓和标准自由能,计算构型与X射线衍射测定结果非常吻合.并用电荷分布讨论了有关非经典噻吩并[3,4-c]噻吩体系的稳定性,计算结果能很好地解释有关实验现象.
The first thieno [3,4-c] thiophene with all electron-withdrawing groups was synthesized using the novel Pummerer-Cyanide route and thionyl chloride as S-transfer reagent. The 1H NMR, 13CNMR, FTIR, Elemental analysis and X-ray diffraction analysis were used to characterize 1,3-dimethoxycarbonyl-4,6-dicyanide by the method of B3LYP / 6-31G * and B3LYP / 6-311 ++ G **. The structures, total energies, standard entropies, standard enthalpies and standard free energies were obtained with the base of [3,4-c] thiophene, and the calculated configurations were in good agreement with the results of X-ray diffraction analysis. The stability of the classical thieno [3,4-c] thiophene system can well explain the experimental phenomena.