Castro, Jorge (2022) Multiscale modeling of optical spectra in the chlorosomal light-harvesting system. Master's Thesis / Essay, Chemistry.
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Abstract
Linear Absorption, Linear Dichroism, and two-dimensional electronic spectra at different polarization combinations were simulated to determine spectral signatures of superradiant degenerate states associated with the cylindrical symmetry and chirality of triple-walled tubular aggregates of bacteriochlorophyll c, emulating the light-harvesting complex of Chlorobaculum Tepidum bacterial chlorosome. A combination of molecular dynamics simulations and excitonic Frenkel Hamiltonians through a multiscale approach based on the point-dipole approximation was employed to study realistic-sized tube structures with pre-defined chiralities. Spectral features, which intensities depend on the system’s chirality and overall structure, were found in this research. Results strongly suggest that the chirality of the chlorosome’s light-harvesting system and other structural features related to the orientation of transition dipoles in molecular aggregates can be further studied experimentally and computationally using cross-polarized two-dimensional electronic spectroscopy techniques.
| Item Type: | Thesis (Master's Thesis / Essay) |
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| Supervisor name: | Jansen, T.L.C. |
| Degree programme: | Chemistry |
| Thesis type: | Master's Thesis / Essay |
| Language: | English |
| Date Deposited: | 19 Jul 2022 07:57 |
| Last Modified: | 19 Jul 2022 07:57 |
| URI: | https://fse.studenttheses.ub.rug.nl/id/eprint/27933 |
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