Solvent effects on the spectroscopic properties of Damascone derivatives: a sequential Monte Carlo/Quantum Mechanics study
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2019
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The Sequential Monte Carlo/Quantum Mechanics approach was used for investigate the solvent effect on the solute-solvent structure and spectroscopic properties of Damascone derivatives, Carvone, Perillaldehyde and Menthadiene in water solution. Our in-water results have shown that the dipole moment increase of the compounds are between 36% and 84% when compared with the gas phase values and a solvatochromic shift between −20 and 14 nm whereas the magnetic properties studied have indicated an NMR shift close to 10 ppm for some carbon atoms and greater than 140 ppm for oxygen atoms.
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Solvent effect, NMR, Electronic absorption spectra
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ALMEIDA, Agnaldo Rosa de; OLIVEIRA, Leonardo Bruno Assis; COLHERINHAS, Guilherme. Solvent effects on the spectroscopic properties of Damascone derivatives: a sequential Monte Carlo/Quantum Mechanics study. Chemical Physics Letters, Amsterdam, v. 730, p. 531-537, 2019. DOI: 10.1016/j.cplett.2019.05.028. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261419304269. Acesso em: 15 set. 2023.