The influence of geometry relaxation in solution on the first hyperpolarizability of mesoionic compounds

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dc.creatorTorres, E. M.
dc.creatorAdriano Junior, Luizmar
dc.creatorGeorg, Herbert de Castro
dc.creatorCastro, Marcos Antônio de
dc.date.accessioned2024-03-07T14:10:10Z
dc.date.available2024-03-07T14:10:10Z
dc.date.issued2019
dc.description.abstractTheoretical results for the linear and nonlinear properties of mesoionic compounds in solution are presented. The electronic properties in solvents were determined by carrying out Sequential QM/MM calculations by means of the average solvent electrostatic configuration (ASEC) and the Free Energy Gradient (FEG) methods. The results illustrate the role played by geometry relaxation in the electronic properties of mesoionic rings in environments. It is found that environment-induced geometric changes impact on the molecular electronic structure of the mesoionic ring. MP2/aug-ccpVDZ results for the first hyperpolarizability obtained in solution are substantially smaller than the gas phase results.
dc.identifier.citationTORRES, E. M.; ADRIANO JUNIOR, L.; GEORG, H. C.; CASTRO, M. A.; Fonseca, T. L. The influence of geometry relaxation in solution on the first hyperpolarizability of mesoionic compounds. Chemical Physics Letters, Amsterdam, v. 736, e136798, 2019. DOI: 10.1016/j.cplett.2019.136798. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261419307791. Acesso em: 1 mar. 2024.
dc.identifier.doi10.1016/j.cplett.2019.13679
dc.identifier.issn0009-2614
dc.identifier.issne- 1873-4448
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0009261419307791
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleThe influence of geometry relaxation in solution on the first hyperpolarizability of mesoionic compounds
dc.typeArtigo

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