Optical Excitations in Conjugated Oligomer and Polymer Aggregates: A Computational Approach

共轭低聚物和聚合物聚集体中的光激发：一种计算方法

• 批准号: 0071802
• 负责人: Francis Spano
• 金额: $ 16.6万
• 依托单位: Temple University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-07-01 至 2003-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0071802&HistoricalAwards=false
• 关键词: Optical; Excitations; Conjugated; Oligomer; Polymer

0071802SpanoThis grant supports the theoretical work of this mid-career PI on light absorption and emission from conjugated polymer films. The work here is focussed on the absorption and emission of light by aggregates of the model compounds, oligo- (p-phenylenevinylene) and oligo-thiophene and their derivatives. The analysis is broadly divided between two aggregate packing motifs: (i) edge-to-face packing, which leads to cyclic tetramers (pinwheels) as well as the large herringbone lattices, and (ii) cofacial packing, which leads to p stacks. The aggregate eigenstates are vibrationally dressed excitons, determined primarily by the competition between the delocalizing influence of intermolecular energy (and/or charge) transfer and the localizing influence of intramolecular excited state nuclear relaxation. The primary objective is to understand how exciton-vibrational coupling and the degree of charge separation influence photophysical properties.%%% This grant supports the work of this midcareer theoretical chemist in a comprehensive study of the phenomena of light emission and absorption in conjugated polymer films.It is expected that soon the light-emitting diodes and other optoelectronic devices will be made out of conjugated polymer films. This will show up, most likely, in flat panel displays. Polymer films can be made to lase via optical pumping although there is hope that they may lase electrically as well. Despite the many experiments designed to uncover the mechanism, by which they produce light, a fundamental understanding of light emission in polymer films is far from complete largely because of the complicating presence of strong intermolecular interactions. The research here will attempt to address these and other related issues***

0071802SPANOTHIS赠款支持此中期PI的理论工作，这些工作对共轭聚合物膜的光吸收和发射。 这里的工作集中在模型化合物，寡素（p-苯基乙烯基）和寡噻吩及其衍生物的骨料的吸收和发射上。 该分析在两个聚合堆积基序之间进行了广泛的划分：（i）边缘到面堆积，这导致环状四聚体（Pintheels）以及大型的人字形晶格，以及（ii）辅助物质包装，导致P堆栈。 骨料本征是振动着的激子，主要取决于分子间能（和/或电荷）转移的离域影响与分子内激发态核弛豫的局部影响之间的竞争。 主要目的是了解激励子振动的耦合和电荷分离程度如何影响光物理性能。%%％％;在对光发射和吸收现象的全面研究中，这是该中期理论化学家的工作。电影。 这很可能会显示在平板显示器中。 可以通过光学泵送来制作聚合物膜，尽管希望它们也可以电气播放。 尽管许多实验旨在发现它们产生光的机制，但对聚合物膜中光发射的基本了解远非完全是因为存在强烈的分子间相互作用的复杂性。 这里的研究将试图解决这些和其他相关问题***