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

电子激发线性多烯的非绝热动力学：从中小型学习长多烯及其生物学功能

• 批准号: 239673056
• 负责人: Professor Dr. Andreas Dreuw
• 金额: --
• 依托单位: Institut für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2013
• 资助国家: 德国
• 起止时间: 2012-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/239673056?language=en
• 关键词: Non; adiabatic; dynamics; electronically; excited

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.

该项目的目的是实现对线性多烯的光化学的全面理论描述，该描述代表了最重要的分子类别之一，因为它们是材料科学，化学和生物学的发色团模型。直到今天，他们的光化学特性才尚不清楚，并且仍然存在有争议的讨论。从理论的角度来看，缺乏理解的起源在于电子状态的不同和困难的电子结构与多元相关的电子状态。因此，在该项目中，我们结合了两个研究人员的专业知识，以提供量子化学方法，以可靠地计算最小的最小的电子状态，直至中型多烯，除了模拟光诱导的核动力学量子外。由于该提案的基本概念，首先要从最小的多烯丁二烯开始，然后系统地进行较大的丁二烯，因此可以得出基本的光化学原理，并且可以解释线性多烯的光化学的实验观察到的趋势。基于如此深刻的理解，可以设计用于技术应用的改进材料。