Component spectroscopic properties of light-harvesting complexes with dft calculations

Abstract

Photosynthesis is a fundamental process in biosciences and biotechnology that influences profoundly the research in other disciplines. In this paper, we focus on the characterization of fundamental components, present in pigment-protein complexes, in terms of their spectroscopic properties such as infrared spectra, nuclear magnetic resonance, as well as nuclear quadrupole resonance, which are of critical importance for many applications. Such components include chlorophylls and bacteriochlorophylls. Based on the density functional theory method, we calculate the main spectroscopic characteristics of these components for the Fenna-Matthews-Olson light-harvesting complex, analyze them and compare them with available experimental results. Future outlook is discussed in the context of current and potential applications of the presented results.