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Optical spectra of organic dyes in condensed phases: the role of the medium polarizability.
Phan Huu, D K Andrea; Sissa, Cristina; Terenziani, Francesca; Painelli, Anna.
Afiliação
  • Phan Huu DKA; Department of Chemistry, Life Science and Environmental Sustainability, Parma University, 43124 Parma, Italy. anna.painelli@unipr.it.
Phys Chem Chem Phys ; 22(44): 25483-25491, 2020 Nov 18.
Article em En | MEDLINE | ID: mdl-33151234
ABSTRACT
When designing molecular functional materials, the properties of the active specie, the dye, must be optimized fully accounting for the presence of a surrounding medium (a solvent, a polymeric matrix, etc.) that may largely alter the dye behavior. Here we present an effective model to account for the effects of the medium electronic polarizability on the spectral properties of charge-transfer dyes. Different classes of molecules are considered and the proposed antiadiabatic approach to solvation is contrasted with the adiabatic approach, currently adopted in all quantum chemical approaches to solvation. Transition frequencies and band-shapes are addressed, and the role of the medium polarizability on symmetry-breaking phenomena is also discussed.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Ano de publicação: 2020 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Ano de publicação: 2020 Tipo de documento: Article