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The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT
Boris Le Guennic1, Siwar Chibani, Azzam Charaf-Eddin
1Institut des Sciences Chimiques de Rennes, CNRS-Université de Rennes 1, 1 Av. du Général Leclerc, 35042 Rennes Cedex, France. boris.leguennic@univ-rennes1.fr
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.
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