Environmental influence on light-induced processes

最后一个时期的工作可以分为几个部分。我们开发了一种新的基于聚集体的方法，并可以用它来阐明基于苝的系统（聚集体或晶体）中激基分子的形成机制。这项工作是与项目P5（Engel）和P7（Pflaum）一起进行的。我们提出了几种预测激子扩散长度的方法（重叠方法，Marcus理论，Levich-Jortner以及P6项目（Dyakonov/Deibel））。的代码被实施到程序包VAMP和用于调查这些方法的准确性，如果只使用量子化学计算的参数。对于重叠法，与实验数据的偏差小于10%。马库斯理论在很大程度上低估了激子扩散长度，它是非常有用的，因为它是相当便宜的。此外，我们开发的方法，这是有用的大分子的势能面的表征。它们被实现到CAST程序包中，并与P1（Würthner），P2（Lambert）和P3（Brixner）合作，用于研究环境对光诱导过程的影响。下一阶段的目标可分为三个部分。在第一部分中，将使用由P1和P2合成和实验研究的环蕃-PBI化合物来改进和测试在上一时期开发的方法。将对结晶DIP和PTCDA进行额外测试。这些系统的实验数据由P7提供。在我们工作的第二部分中，我们将研究P7准备的接口。我们工作的最后一部分致力于富勒烯和PBI基化合物的改进力场的发展。所有这些发展将被用于设计具有特定聚集特性的PBI衍生物。

The work of the last period can be separated into several parts. We developed a new aggregatebased approach and could use it to clarify the mechanisms how excimers are formed in perylenbased systems, either aggregates or crystals. This work was performed with project P5 (Engel) and P7 (Pflaum). We worked out several approaches for the prediction of excitondiffusions lengths (Overlapapproach, Marcus theory, Levich-Jortner together with project P6 (Dyakonov/Deibel). The codes were implemented into the program package VAMP and used to investigate the accuracy of these approaches if only quantum chemically computed parameters are used. For the overlap approach the deviation to the experimental data are less than 10%. The Marcus-theory largely underestimates the exciton diffusion lengths are is very useful because it is considerably less expensive. In addition we developed approaches which are useful for the characterization of the potential energy surfaces of large molecule. They were implemented into the CAST program package and used to investigate the influence of the environment on photo-induced processes in cooperation with P1 (Würthner), P2 (Lambert) and P3 (Brixner). The goals of the next period can be divided into three parts. In the first part the approaches developed in the last period shall be improved and tested using the Cyclophane-PBI compounds which were synthesized and experimentally investigated by P1 and P2. Additional tests will be performed for crystalline DIP and PTCDA. The experimental data about these systems were delivered by P7. In the second part of our work we will investigate interfaces which will be prepared by P7. The last part of our work is devoted to the development of improved force fields for fullerenes and PBIbased compounds. All these developments will be employed for a design of PBI-derivatives which possess specific aggregate properties.