Design of Dyes for Energy Transformation

Design of Dyes for Energy Transformation

Paula Homem-de-Mello

Dyes are highly versatile molecules used for the most diverse applications, from fabric dyeing to electrochromic devices or cancer treatment. In collaboration with experimental groups, our group has sought to assist in understanding the energy transfer processes promoted by these photosensitizers, as well as in the design of new molecules for these different applications. 1-5 Given the large number of molecules studied, we have used time-dependent and time-independent density functional theory to obtain different structural and electronic properties for both the ground state and the excited state. For some compounds, it was also necessary to determine the proton transfer barriers in the excited state. Properties that proved to be relevant for understanding the mechanisms of energy transfer, whether in applications linked to photodynamic therapy or solar cells, will be shown. Moreover, the integration of quantum chemistry calculations and Machine Learning (ML) methods emerges as a powerful strategy for this discovery. So, we have constructed a database with detailed information on molecular
properties. With these chemical descriptors implemented, classification models were constructed, leading to robust and effective models in discriminating between dyes and non-dyes, indicating their applicability in screening dyes for photodynamic therapy or solar cells.

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2. CORRÊA, R.L.G.Q. et al. J. Mol. Model., 29, 166, 2023.
3. CARNEIRO, L.M. et al. JPCB, 126, 7373, 2022.
4. LEAL, J.P.S.C. et al. Inorg. Chem., 60, 12263, 2021.
5. TASSO, T.T. et al. JACS, 141, 15547, 2019.