Solvent effects on the absorption spectrum and first hyperpolarizability of keto-enol tautomeric forms of anil derivatives: a Monte Carlo/quantum mechanics study

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dc.creatorAdriano Junior, Luizmar
dc.creatorFonseca, Tertius Lima da
dc.creatorCastro, Marcos Antônio de
dc.date.accessioned2024-03-07T14:25:53Z
dc.date.available2024-03-07T14:25:53Z
dc.date.issued2016
dc.description.abstractTheoretical results for the absorption spectrum and electric properties of the enol and keto tautomeric forms of anil derivatives in the gas-phase and in solution are presented. The electronic properties in chloroform, acetonitrile, methanol, and water were determined by carrying out sequential Monte Carlo simulations and quantum mechanics calculations based on the time dependent density functional theory and on the second-order Møller–Plesset perturbation theory method. The results illustrate the role played by electrostatic interactions in the electronic properties of anil derivatives in a liquid environment. There is a significant increase of the dipole moment in solution (20%-100%) relative to the gas-phase value. Solvent effects are mild for the absorption spectrum and linear polarizability but they can be particularly important for first hyperpolarizability. A large first hyperpolarizability contrast between the enol and keto forms is observed when absorption spectra present intense lowest-energy absorption bands. Dynamic results for the first hyperpolarizability are in qualitative agreement with the available experimental results.
dc.identifier.citationADRIANO JUNIOR, L.; FONSECA, T. L.; CASTRO, M. A. Solvent effects on the absorption spectrum and first hyperpolarizability of keto-enol tautomeric forms of anil derivatives: a Monte Carlo/quantum mechanics study. The Chemical Physics Letters, Amsterdam, v. 144, p. 234511, 2016. DOI: 10.1063/1.4954064. Disponível em: https://pubs.aip.org/aip/jcp/article/144/23/234511/281219/Solvent-effects-on-the-absorption-spectrum-and. Acesso em: 1 mar. 2024.
dc.identifier.doi10.1063/1.4954064
dc.identifier.issn0021-9606
dc.identifier.issne- 1089-7690
dc.identifier.urihttps://pubs.aip.org/aip/jcp/article/144/23/234511/281219/Solvent-effects-on-the-absorption-spectrum-and
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleSolvent effects on the absorption spectrum and first hyperpolarizability of keto-enol tautomeric forms of anil derivatives: a Monte Carlo/quantum mechanics study
dc.typeArtigo

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