title: The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT.
abstract: The optical properties of a series of recently synthesized [Chem. Eur. J., 2013, DOI: 10.1002/chem.201203625] fluorescent borate complexes based on the 2-(2'-hydroxyphenyl)benzoxazole (HBO) core have been modeled using Time-Dependent Density Functional Theory. The computations use a range-separated hybrid functional (ωB97X-D) and include vertical, adiabatic and vibronic simulations, as well as analysis of the charge-transfer characteristics of each state. This work allows us to interpret the major experimental features, including unexpected evolution of the λmax, band shapes and protonation effects. Two dyads, one including a BODIPY core, have also been tackled.
authors.affiliation: Institut des Sciences Chimiques de Rennes, CNRS-Université de Rennes 1, 1 Av. du Général Leclerc, 35042 Rennes Cedex, France. boris.leguennic@univ-rennes1.fr
authors.forename: Boris
authors.initials: B
authors.lastname: Le Guennic
authors.forename: Siwar
authors.initials: S
authors.lastname: Chibani
authors.forename: Azzam
authors.initials: A
authors.lastname: Charaf-Eddin
authors.forename: Julien
authors.initials: J
authors.lastname: Massue
authors.forename: Raymond
authors.initials: R
authors.lastname: Ziessel
authors.forename: Gilles
authors.initials: G
authors.lastname: Ulrich
authors.forename: Denis
authors.initials: D
authors.lastname: Jacquemin
mesh_terms: D001583:Benzoxazoles / Q000737:chemistry*; D049449:Luminescence; D015394:Molecular Structure; D011789:Quantum Theory; D013997:Time Factors
chemical_list: C433838:2-(2'-hydroxyphenyl)benzoxazole; D001583:Benzoxazoles