Optical spectra of organic dyes in condensed phases: the role of the medium polarizability.
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.
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01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Ano de publicação:
2020
Tipo de documento:
Article