结合寡合物的固态包装:从pi堆到鱼骨结构
M David Curtis1, Jie Cao, Jeff W Kampf
1Department of Chemistry, and the Macromolecular Science and Engineering Program, The University of Michigan, Ann Arbor, Michigan, USA. mdcurtis@umich.edu
Journal of the American Chemical Society
|April 1, 2004
概括
有机半导体中的分子包装,如 bithiazoles, thiophenes 和 pentacenes 是通过"pitch and roll"运动来解释的. 大量的滚动扭曲会破坏对充电运输至关重要的pi-pi相互作用.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 有机电子 有机电子
背景情况:
- 了解有机半导体中的分子包装对于优化电子性能至关重要.
- 以前的模型通常简化了分子在固态结构中的复杂的三维布局.
- 乙醇和烯的寡合物,以及替代的五烯,是有机电子学中的关键材料.
研究的目的:
- 为了合理化 bithiazole 的固态结构, thiophene 寡合体, 和替代的五烯.
- 定义和分析分子包装,使用从理想的共面PI堆中的"pitch and roll"倾向.
- 为了将分子包装扭曲与分子间pi-pi相互作用和潜在的电荷传输特性相关联.
主要方法:
- 使用晶体学数据分析固态结构.
- 分子移位的量化,用"斜率" (沿长轴) 和"滚动" (沿短轴) 角度来表示.
- 在不同类别的有机半导体中比较包装图案.
主要成果:
- 倾斜和滚动的倾斜提供了一个框架来描述偏离理想的面部 pi 堆叠的偏差.
- 适度的音调扭曲会维持pi-pi相互作用,而超过2.5 Å的滚动扭曲会破坏pi重叠.
- 提奥体现出大卷转换,提亚体现出小卷转换但大音调转换,五体现出中等音调和卷转换.
结论:
- 这种"pitch and roll"模型有效地合理化了有机半导体中各种不同的包装安排.
- 鱼骨包装的特点是显著的滚动扭曲.
- 分子包装扭曲的程度直接影响分子间相互作用,是电荷传输特性的一个关键因素.
相关概念视频
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