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Decomposition analysis on the excitation behaviors of thiazolothiazole (TTz)-based dyes via the time-dependent dielectric density functional theory approach

Thiazolothiazole (TTz)-based materials have been attracting much attention because of their widespread applications. In this paper, we discuss the excited electronic behaviors of asymmetric TTz dyes in solvents based on the time-dependent dielectric density functional theory method. Based on dipole...

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Detalles Bibliográficos
Autores principales: Naito, Takumi, Kita, Yukiumi, Shimazaki, Tomomi, Tachikawa, Masanori
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9717578/
https://www.ncbi.nlm.nih.gov/pubmed/36545599
http://dx.doi.org/10.1039/d2ra06454e
Descripción
Sumario:Thiazolothiazole (TTz)-based materials have been attracting much attention because of their widespread applications. In this paper, we discuss the excited electronic behaviors of asymmetric TTz dyes in solvents based on the time-dependent dielectric density functional theory method. Based on dipole moment and charge distribution (population) analyses, we discuss large intramolecular electron transfers, which are triggered by photon excitations, toward the acceptor part of dyes. In addition, we explore the contributions of geometrical changes and solvent reorientations (reorganizations) to the solvatofluorochromic phenomena based on a decomposition technique. The decomposition analysis shows that the solvent reorientation effect mainly contributes to changes in the fluorescent spectra in response to solvents.