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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2009

Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment

Résumé

Using several theoretical approaches relying on the time-dependent density functional theory, we have computed the electronic spectrum in the visible range of a squaraine dye, either isolated or embedded into a tetralactam macrocycle. The amplitude of the bathochromic displacement induced by the complexation is well-reproduced by the most accurate models. This total shift is split into specific components, allowing us to unravel the most-important contributions (geometry modi. cations, polarisations ...). This study constitutes a further step in the investigation of environmental effects on dyes' absorption spectra.

Dates et versions

hal-01389037 , version 1 (27-10-2016)

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Denis Jacquemin, Eric A. Perpete, Adele D. Laurent, Xavier Assfeld, Carlo Adamo. Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment. Physical Chemistry Chemical Physics, 2009, 11 (8), pp.1258-1262. ⟨10.1039/b817720a⟩. ⟨hal-01389037⟩
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