中文摘要：

以四溴乙烷、吡唑及4-碘吡唑为原料在KOH-DMSO体系中合成了3种双二（吡唑）烷四齿桥联配体：1,1,2,2-四（吡唑）乙烷（1）、1,1,2,2-四（4-硝基吡唑）乙烷（2）和1,1,2,2-四（4-碘吡唑）乙烷（3）,通过元素分析、红外光谱、1H NMR、13C NMR谱表征了它们的结构.用X-射线单晶衍射法测试了化合物2以及不同分子构型的3-1和3-2的晶体结构.用Gaussian09量子化学程序包,采用密度泛函理论（DFT）中的B3LYP方法,对化合物2,3-1,3-2的分子结构进行全参数优化计算,研究了3个化合物的稳定性、电荷分布.将量子化学计算结果与单晶衍射实验结果进行了对比分析,发现二者具有相当高的一致性.

英文摘要：

Three kinds of bis（pyrazol-1-yl）alkane derivatives were synthesized by the reaction of tetrabro-moethane,pyrazole and 4-iodo-1H-pyrazole in the KOH-DMSO system： 1,1,2,2-tetra（1H-pyra-zol-1-yl）ethane（1）,1,1,2,2-tetrakis（4-nitro-1H-pyrazol-1-yl）ethane（2）,1,1,2,2-tetrakis（4-iodo-1H-pyrazol-1-yl）ethane（3）.The compounds were characterized by elemental analysis,IR spectrum,1H NMR and 13C NMR,and the crystal structures of compounds 2,3-1,3-2 were characterized by the X-ray diffraction technology（the compounds 3-1 and 3-2 are two different crystal structures of compound 3）.Furthermore,with the Gaussian09 quantum chemistry package,the stabilities and charge distribution of the compounds were studied by the B3LYP method of density functional theory.By comparing the results between quantum calculation and X-ray diffraction,we found that they are fairly consistent.