【摘要】 本文利用直接法和应用分子力学与图形技术结合的尝试法,测定了取向无序的三聚噻吩TCNQ复合物的晶体结构,采用0PEC程序对复合物晶体进行堆积分析和堆积能的计算。更多还原

【Abstract】 In the crystal of title complex, the orientation of trithiophene is disorderderedThe determination of the crystal structure of trithiophene TCNQ complex is performedwith direct method and trial and error by combining molecular mechanics and compu-ter graphic technique. The configuration of trithiophene is chosen reasonably with molecular mecha-nics. And then, the atomic coordinate parameters is transformed into crystal coordi-nate system with computer graphic techinque. The calculated structural factors arefitted with the experimental factors. The structure is refined by using blocked cascadeleast-squares refinement. In addition, the packing analysis and the calculation ofpacking energy of the title complex are performed with OPEC program. The resultsexplain clearly that the orientation disorder of trithiophene in the stack of titlecomplex is favourable for energy.更多还原