Solvent effects on the spectroscopic properties of Damascone derivatives: a sequential Monte Carlo/Quantum Mechanics study

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dc.creatorAlmeida, Agnaldo Rosa de
dc.creatorOliveira, Leonardo Bruno Assis
dc.creatorOliveira, Guilherme Colherinhas de
dc.date.accessioned2024-01-15T14:08:47Z
dc.date.available2024-01-15T14:08:47Z
dc.date.issued2019
dc.description.abstractThe 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.
dc.identifier.citationALMEIDA, 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.
dc.identifier.doi10.1016/j.cplett.2019.05.028
dc.identifier.issn0009-2614
dc.identifier.issne- 1873-4448
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0009261419304269
dc.language.isoeng
dc.publisher.countryHolanda
dc.rightsAcesso Restrito
dc.subjectSolvent effect
dc.subjectNMR
dc.subjectElectronic absorption spectra
dc.titleSolvent effects on the spectroscopic properties of Damascone derivatives: a sequential Monte Carlo/Quantum Mechanics study
dc.typeArtigo

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