中文摘要：

以对苯二胺为起始原料合成了2个新型的π-扩展四硫富瓦烯（TTF）衍生物,即N,N＇-2（4,5-二苄硫基-1,3-二硫杂环戊烯-2-叶立德）-苯-1,4-二胺（5a）和N,N＇-2（4,5-二甲酯基-1,3-二硫杂环戊烯-2-叶立德）-苯-1,4-二胺（5b）,并利用氢核磁共振（1H NMR）、质谱（MS）、傅里叶变换红外光谱（FTIR）和单晶X射线衍射（XRD）等方法对化合物结构进行了表征.晶体结构分析结果表明,化合物5a和5b分属三斜晶系、P1空间群和单斜晶系、P21/n空间群.化合物5a和5b均为非平面结构分子,分子中对苯二亚胺平面和1,3-二硫杂环平面形成的二面角分别为87.61°（5a）和43.77°（5b）.运用Gaussian 09程序,采用密度泛函理论（DFT）方法在B3LYP/6-31＋G（d,p）水平上进行了量子化学计算,对化合物的前线分子轨道、静电势和电子吸收光谱进行了讨论,计算结果与实验值基本一致.

英文摘要：

Two novel or-extended tetrathiafulvalene derivatives, N, N＇-bis [ 4,5-bis （ benzyhhio ） -1,3 -dithiol-2-ylidene ] benzene-l, 4-diamine （ 5a ） and N, N＇-bis [ 4,5-bis （ carbomethoxy ） -1,3-dithiol-2-ylidene ] benzene- 1,4-diamine（5b） were synthesized with p-phenylenediamine as starting material. The molecular structures were identified and characterized by 1H NMR, mass spectrometry （MS）, Fourier transform infrared （KFIR） and single-crystal X-ray diffraction（XRD）. Crystal structure analysis shows that compounds 5a and 5b belong to triclinic and monoclinic system, with space group P1-and P21/n, respectively. The planes of the bis（ imi- no） benzene in compounds 5a and 5b twisted from the plane of the two dithiole rings with a dihedral angle of 87.61° for compound 5a, and 43.77 ° for compound 5b, respectively. Moreover, the density functional theory （DFT） calculations are also carried out with Gaussian 09 program at the B3LYP/6-31 ＋G （d,p） level to inves- tigate the frontier orbital, electrostatic potential and spectroscopy. The experimental results are generally ingood agreement with those obtained from DFT calculations.