三聚噻吩TCNQ复合物晶体结构的测定——MM与图形技术在测定晶体结构中的应用

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。

The Crystal Structure of Trithiophene TCNQ Complex——The Application of MM Method and Computer Graphic Technique in the Determination of Crystal Structure

In the crystal of title complex, the orientation of trithiophene is disorderdered. The determination of the crystal structure of trithiophene TCNQ complex is performed with direct method and trial and error by combining molecular mechanics and computer graphic technique. The configuration of trithiophene is chosen reasonably with molecular mechanics. And then, the atomic coordinate parameters is transformed into crystal coordinate system with computer graphic techinque. The calculated structural factors are fitted with the experimental factors. The structure is refined by using blocked cascade least-squares refinement. In addition, the packing analysis and the calculation of packing energy of the title complex are performed with OPEC program. The results explain clearly that the orientation disorder of trithiophene in the stack of title complex is favourable for energy.