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

• Applicants: Professor Dr. Andreas Dreuw; Professor Dr. Horst Köppel
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2013 to 2016
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 239673056

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.

• DFG Programme: Research Grants
• Participating Person: Professorin Dr. Christel M. Marian