Non-adiabatic dynamics of electronically excited linear polyenes: learning from small and medium-sized for long polyenes and their biological function

该项目的目标是实现线性多烯光化学的全面理论描述，线性多烯是最重要的分子类别之一，因为它们在材料科学，化学和生物学中作为发色团的模型。直到今天，人们对它们的光化学性质知之甚少，仍然是有争议的讨论的主题。从理论的角度来看，缺乏理解的根源在于与多烯光化学相关的电子态的不同和困难的电子结构。因此，在这个项目中，我们联合收割机的专业知识，两名研究人员提供量子化学方法可靠地计算最小的相关电子状态到中等大小的多烯，除了模拟光致核动力学量子力学。由于这一建议的基本概念，从最小的多烯丁二烯开始，然后系统地进行到较大的，基本的光化学原理可以推导出来，实验观察到的线性多烯的光化学趋势可以解释。基于这种深刻的理解，可以设计出用于技术应用的改进材料。

The goal of this project is to achieve a comprehensive theoretical description of the photochemistry of linear polyenes, which represent one of the most important molecular classes, since they serve as models for chromophores in material science, chemistry as well as biology. Until today, their photochemical properties are only poorly understood and still subject of controversial discussions. From a theoretical point of view, the origin for that lack of understanding lies in the different and difficult electronic structure of the electronic states relevant for the photochemistry of polyenes. Within this project, we thus combine the expertise of two researchers to provide quantum chemical approaches to compute reliably the relevant electronic states of the smallest up to medium-sized polyenes, and in addition to simulate the photo-induced nuclear dynamics quantum mechanically. Owing to the underlying concept of this proposal, to start with the smallest polyene butadiene and then to systematically proceed to larger ones, basic photochemical principles can be derived and the experimentally observed trends in the photochemistry of linear polyenes can be explained. Based on such a deep understanding, improved materials can be designed for use in technological applications.