A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT)

被引：166

作者：

Dudenko, Dmytro ^{[1
]}

Kiersnowski, Adam ^{[1
,3
]}

Shu, Jie ^{[1
]}

Pisula, Wojciech ^{[1
]}

Sebastiani, Daniel ^{[1
,2
]}

Spiess, Hans Wolfgang ^{[1
]}

Hansen, Michael Ryan ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

[2] Univ Halle Wittenberg, Inst Chem Phys Chem, D-06120 Halle, Germany

[3] Wroclaw Univ Technol, Polymer Engn & Technol Div, PL-50370 Wroclaw, Poland

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2012年 / 51卷 / 44期

关键词：

density-functional calculations; NMR spectroscopy; p-conjugated polymers; semiconductors; stacking interactions; SOLID-STATE NMR; FIELD-EFFECT MOBILITY; REGIOREGULAR POLY(3-HEXYLTHIOPHENE); CHARGE-TRANSPORT; MOLECULAR-WEIGHT; THIN-FILMS; CRYSTALLOGRAPHY; SPECTROSCOPY; MORPHOLOGY; DEPENDENCE;

D O I：

10.1002/anie.201205075

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

To tilt or not to tilt: The crystal structure for bulk P3HT (phase I) was determined by "multi-technique crystallography", which combines X-ray diffraction, solid-state NMR spectroscopy, and DFT calculations. The results showed that this semiconducting polymer crystallizes in the monoclinic space group P21/c with nontilted π-stacks at a distance of 3.9 (see picture). Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：11068 / 11072

页数：5

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