X-RAY-DIFFRACTION AND COMPUTER MODELING STUDY OF THE STRUCTURE AND CONFORMATION OF POLY(3-DECYLTHIOPHENE)

The results of the computer modelling for the conformation of poly(3-decylthiophene) are presented and compared with experimental X-ray diffraction data. Since the conformation of the polymer chain is correlated with the relative intensity of Bragg reflections of the proposed structure, modelling-supported X-ray diffraction analysis allows information concerning the structure of the polymer to be obtained. The best agreement of the model diffraction pattern with the experimental data could be obtained for two structures. For one, the torsion angle alpha in the dimer is 30-degrees and the torsion angle beta between two dimers is 65-degrees, and for the other, alpha congruent-to 65 and beta congruent-to 30-degrees.