2024-01-152024-01-152022CARDOSO, Wesley Bueno; COLHERINHAS, Guilherme. Fullerene C60 spectroscopy in [BMIM][PF6] ionic liquid: molecular dynamics study using polarization effects. Journal of Molecular Structure, v. 1250, e131887, 2022. Pt. 3. DOI: 10.1016/j.molstruc.2021.131887. Disponível em: https://www.sciencedirect.com/science/article/pii/S0022286021020093. Acesso em: 15 set. 2023.0022-2860e- 1872-8014https://www.sciencedirect.com/science/article/pii/S0022286021020093We employ molecular dynamics (MD) simulations to assess the electrical behavior of the atomic charges of a fullerene immersed in an ionic liquid (and water). From solute-solvent configurations and DFT calculations, we obtained the atomic charges and the dipole moment in each stage of MD-simulation. Through an iterative process alternating MD-simulations and DFT calculations we obtained the convergence of the C60 dipole moment in solution. A complete analysis of the behavior of atomic charges is presented comparing the impact on the solute-solvent structure, where we highlight the importance of the complete polarization of the solute in solution. To observe the impact of electronic C60-solvente interaction on spectroscopy results we performed nuclear magnetic resonance (NMR) and absorption spectra quantum calculations, using GIAO-DFT and TD-DFT methodology. The results indicate a smaller chemical shift, δ(13C) and a more intense electronic transition band for the fully polarized C60 in solution.engAcesso RestritoC60 fullereneIonic liquidsMolecular dynamicsTD-DFTGIAO–NMRArtigo10.1016/j.molstruc.2021.131887