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Multiconfigurational Calculations in the Description of Excited States Dynamics and its Correlation with Resonance Raman Spectroscopy

Grant number: 21/07031-5
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): January 01, 2022
Effective date (End): December 31, 2023
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Rômulo Augusto Ando
Grantee:Adalberto Vasconcelos Sanches de Araújo
Home Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated research grant:16/21070-5 - Vibrational spectroscopy with spatial resolution, AP.TEM


Despite the significant technological advancements in the last decades, the study of photophysics/photochemistry remains as a major challenge both from the experimental as the theoretical perspective, mainly for those systems that present multiple decay pathways after light absorption. The project aims the development of a robust methodology which combines ab initio multiconfigurational calculations and experimental resonance Raman (RR) spectroscopy that allows to clarify the deactivation mechanisms of the excited states. From the correlation between the paths proposed by potential surfaces calculations in high theoretical level and the experimental information concerning the dimensionless normal coordinates (delta) of the respective excited states obtained through RR spectroscopy, we can predict the main geometrical changes on the relaxation mechanism. The proposed methodology will also permit the study of solvent effects in the resonance Raman spectra and the main decay pathways of the molecules. Firstly, the photophysics of a series of 4-nitrobenzodiazoles will be investigated, molecules which present interesting spectroscopic characteristics such as low energy charge-transfer states, for which there are no detailed photophysical studies, specially concerning the deactivation mechanisms. The proposed methodology will be extended for other classes of organic and bio-inorganic molecules.

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