Photo-induced non-adiabatic dynamics of Carotenoids: a systematic investigation of small model systems towards the biological molecule

类胡萝卜素的光诱导非绝热动力学：对生物分子小模型系统的系统研究

• 批准号: 468734905
• 负责人: Professor Dr. Andreas Dreuw
• 金额: --
• 依托单位: Chair of Theoretical and Computational Chemistry
• 依托单位国家: 德国
• 项目类别: Research Grants
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/468734905?language=en
• 关键词: Photo; induced; non; adiabatic; dynamics

Carotenoids are central building blocks of natural photo-active pigment proteins. Their molecular structure is dominated by a conjugated polyene chain and they possess passive as well as active biological functions. In plant and bacterial light harvesting complexes, carotenoids act as protecting pigments by quenching reactive singlet and triplet states thereby preventing the generation of harmful singlet oxygen. However, until today the mechanistic details of these biological functions, even the energetic order as well as decisive properties of the relevant electronic states are yet highly debated. Within this project we aim at closing this knowledge gap.In a systematic theoretical study of the electronic structure and the nuclear dynamics we first aim at investigating medium long polyenes quantum mechanically before we turn to longer ones. Besides the linear polyenes with increasing number of conjugated double bonds, we plan to systematically study also the influence of their methyl substitution on the photochemical processes. Thereby, important insights will be gained into the photochemistry of polyenes themselves, however, with the help of these results quantum chemical methods will be developed further to open a viable way to the quantitative description of the electronic structure of carotenoids and the semi-classical simulation of their excited state dynamics.Our outlined systematic project will, in the long run, lead to a fundamental understanding of the photochemistry of the biologically utterly important Carotenoids and eventually close the existing knowledge gap.

类胡萝卜素是自然光活性色素蛋白的中央组成部分。它们的分子结构由共轭多烯链主导，并且具有被动和主动的生物学功能。在植物和细菌光收集复合物中，类胡萝卜素通过淬灭反应性单线和三重态状态来保护色素，从而防止有害单线氧的产生。但是，直到今天，这些生物学功能的机械细节，甚至相关电子状态的能量顺序以及决定性的特性也得到了高度争议。在该项目中，我们旨在缩小这一知识差距。在对电子结构和核动力学的系统理论研究中，我们首先旨在在转向更长方面的培养基量子量子。除了线性多烯具有越来越多的共轭双键外，我们还计划系统地研究其甲基取代对光化学过程的影响。因此，将进一步开发出量子化学方法的量子化学方法的帮助，将获得重要的见解，以开发一种可行的方法，以对类胡萝卜素的电子结构进行定量描述，并对他们激发的状态动态进行半经典的模拟，在长期以来，在长期以来，我们的概述的是独立的。类胡萝卜素，并最终缩小现有的知识差距。