Exploring the dynamic behavior of a photoactive supramolecular assembly based on a bis(acridinium-porphyrin) host and a tetra-pyridyl porphyrin guest

The complexation between a bis(acridinium-porphyrin) receptor and a tetra-pyridyl porphyrin guest (Figure 1) has been investigated using ab initio molecular dynamics simulations based on the extended tight binding (xTB) approach.1 This study provides a detailed characterization of the structural flexibility and stability of the complex, highlighting the role of intermolecular interactions in the supramolecular assembly formation. The dynamic analysis explores the spatial configuration of the system and conformational variations influencing its photophysical behaviour, with implications for the optimization of functional materials for light harvesting and energy conversion.2 The insights gained in this study not only enhance the knowledge on the mechanisms governing the formation of photoactive supramolecular complexes, but also contribute to the design of novel molecular architectures with potential applications in catalysis, sensing, and optoelectronics.3 References: 1. Bannwarth, C.; Ehlert, S.; Grimme, S. J. Chem. Theory Comput., 2019, 15, 1652−1671. 2. Edo-Osagie, A.; Serillon, D.; Ruani, F.; Barril, X.; Gourlaouen, C.; Armaroli, N.; Ventura, B.; Jacquot de Rouville, H.-P.; Heitz, V. J. Am. Chem. Soc., 2023, 145, 10691−10699. 3. Gusarov, S. Materials, 2024, 17 (9), 2119.