title: Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment.
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.
authors.affiliation: Laboratoire 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
authors.forename: Denis
authors.initials: D
authors.lastname: Jacquemin
authors.forename: Eric A
authors.initials: EA
authors.lastname: Perpète
authors.forename: Adèle D
authors.initials: AD
authors.lastname: Laurent
authors.forename: Xavier
authors.initials: X
authors.lastname: Assfeld
authors.forename: Carlo
authors.initials: C
authors.lastname: Adamo
mesh_terms: D000465:Algorithms; D003503:Cyclobutanes / Q000737:chemistry*; D007769:Lactams / Q000737:chemistry*; D047028:Macrocyclic Compounds / Q000737:chemistry*; D008958:Models, Molecular; D010636:Phenols / Q000737:chemistry*; D011789:Quantum Theory; D013053:Spectrophotometry
chemical_list: D003503:Cyclobutanes; D007769:Lactams; D047028:Macrocyclic Compounds; D010636:Phenols; C480596:squaraine; C535036:tetralactam macrocycle