First detailed determination of the molecular conformation and the crystalline packing of a chiral poly(3-alkylthiophene):: Poly-3-(S)-2-methylbutylthiophene

被引:18
作者
Arosio, Paolo
Famulari, Antonino
Catellani, Marinella
Luzzati, Silvia
Torsi, Luisa
Meille, Stefano Valdo
机构
[1] Politecn Milan, Dipartimento Chim Ingn Chim & Mat, I-20131 Milan, Italy
[2] CNR, ISMAC, I-20133 Milan, Italy
[3] Univ Bari, Dipartimento Chim, I-70126 Bari, Italy
[4] Univ Bari, Ctr Eccellenza TIRES, I-70126 Bari, Italy
关键词
D O I
10.1021/ma0624548
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
The process of detailed refinement of the crystal structure of chiral poly-3-(S)-2-methylbutylthiophene (PMBT) was analyzed. The high regioregularity, the small side chain dimension, and the substantial crystallinity of PMBT, was estimated by comparison with patterns of fully amorphous samples. A good agreement was observed between calculated and observed XRD patterns that confirms the adopted simplifying assumptions and suggests that it is necessary for the PMBT crystal structure to invoke complex disorder models. By integration of the calculated crystalline and amorphous pattern resulting from the refinement, a crystallinity of 65 ±5% is obtained. Exploration by molecular dynamics of aggregation process of polythiophenes helps in the simplicity of the refined structural model. It was also observed that the likelihood of different chiral aggregate models may depend on morphology.
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页码:3 / 5
页数:3
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