DFT study of Fe complexes containing electronically altered terpyridine derivative

Abstract

Understanding the intricate interplay between structure, reactivity, and redox properties is paramount in various biological processes. Employing Density Functional Theory (DFT), this study optimized the structures of two categories of iron(II) compounds, iron(II)-terpyridine and iron(II)-tris-azinyl derivatives, in both gaseous and solvated states. The investigation encompassed an extensive analysis of various parameters. Correlations between experimentally reported iron-based oxidation, ligand-based reduction potential, and DFT-calculated reactivity parameters have been established. These relationships are emphasized for their accuracy, though the influence of the chosen reference system is also acknowledged. Notably, the study identified precise relationships for predicting the oxidation and reduction of similar iron(II) derivatives, thereby contributing to the advancement of understanding and predicting redox properties in biological contexts. Furthermore, this research contributed to the field of photovoltaic materials by conducting a comprehensive computational analysis using Time-Dependent Density Functional Theory (TD-DFT). By optimizing nineteen iron(II)-terpyridine derivatives and related compounds, the study evaluated their potential for improving the efficiency of Dye-Sensitized Solar Cells (DSSCs). The assessment encompassed various spectroscopic properties. The results underscored the pivotal role of electronic modifications in enhancing the light-harvesting capabilities and overall performance of DSSCs, consequently facilitating the development of more efficient and sustainable solar energy technologies.