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Updated: Jun 25, 2026

Synthesis and Characterization of 1,2-Dithiolane Modified Self-Assembling Peptides
Published on: August 20, 2018
Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment
Denis Jacquemin1, Eric A Perpète, Adèle D Laurent
1Laboratoire de Chimie Théorique Appliquée, Groupe de Chimie Physique Théorique et Structurale, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000, Namur, Belgium. denis.jacquemin@fundp.ac.be
Abstract:
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 modifications, polarisations...). This study constitutes a further step in the investigation of environmental effects on dyes' absorption spectra.
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