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Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye.
Siqueira, Ysmailyn; Lyra, Marcelo L; Ramos, Tárcius N; Champagne, Benoît; Manzoni, Vinícius.
Afiliação
  • Siqueira Y; Instituto de Física, Universidade Federal de Alagoas, UFAL, 57072-970 Maceió, AL, Brazil.
  • Lyra ML; Instituto de Física, Universidade Federal de Alagoas, UFAL, 57072-970 Maceió, AL, Brazil.
  • Ramos TN; Theoretical Chemistry Lab, Unit of Theoretical and Structural Physical Chemistry, NISM (Namur Institute of Structured Matter), University of Namur, rue de Bruxelles, 61, B-5000 Namur, Belgium.
  • Champagne B; Theoretical Chemistry Lab, Unit of Theoretical and Structural Physical Chemistry, NISM (Namur Institute of Structured Matter), University of Namur, rue de Bruxelles, 61, B-5000 Namur, Belgium.
  • Manzoni V; Instituto de Física, Universidade Federal de Alagoas, UFAL, 57072-970 Maceió, AL, Brazil.
J Chem Phys ; 156(1): 014305, 2022 Jan 07.
Article em En | MEDLINE | ID: mdl-34998341
The nonlinear optical response, more specifically the Hyper-Rayleigh Scattering (HRS) response of the Brooker's merocyanine, has been calculated at the time-dependent density functional theory level and rationalized in terms of the structural changes and polarization effects induced by applied external electric fields. The structural change leads to large changes in the HRS response, while only slight variations were observed due to the polarization effects on the fixed quinoid form. Considering both structural and polarization contributions concurrently, the HRS response is dominated by cooperative behavior of those effects for weak and intermediate electric field strengths. At the same time, the competition between both effects was a crucial factor in the region of strong electric fields. The obtained results can lead to an easier understanding for upcoming studies considering more realistic models of solvents where it is not simple to disentangle these contributions.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Chem Phys Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Brasil País de publicação: Estados Unidos
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Chem Phys Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Brasil País de publicação: Estados Unidos