Accounting of coupling between electronic and vibrational states is crucial for the understanding of energy transfer in situations where the adiabatic approximation breaks. For example, vibronic interactions are responsible for efficient excitation-energy transfer in natural phenomena such as photosynthesis, which is used by scientists and engineers as a prototype in artificial devices for solar energy capturing. A theoretical method to describe vibronic interactions in flexible multi-chromophore systems has been recently developed in our group. This vibronic model can account for multiple vibrational modes, asymmetric wave functions, and inter-chromophore vibrations. In this contribution, vibronic interactions in the flexible tri-chromophore tricyclophane are explored. Tricyclophane is a cage-like molecule built up by three benzene rings linked by ethyl bridges in the para- position, forming an aromatic-rich pocket capable of binding various substituents, including water. We provide modeling of vibronic absorption and emission spectra in gas-phase tricyclophane and explore how these spectra are influenced by asymmetric binding of one or more water molecules.

Vibronic couplings in multichromophores: Application to tricyclophane

250th National Meeting (2015)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.