Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle

With the help of time-dependent density functional theory coupled to an implicit solvation scheme (the polarisable continuum model), we have investigated the singlet-singlet Excitation Energy Transfer (EET) process in a panel of large BODIPY-macrocycle dyads. We have first considered different strat...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2018, Vol.2 (3), p.1993-28
Hauptverfasser:	Azarias, Cloé, Cupellini, Lorenzo, Belhboub, Anouar, Mennucci, Benedetta, Jacquemin, Denis
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences Computational chemistry Continuum modeling Coupling (molecular) Density functional theory Energy transfer Excitation Kinetics Optical properties Rate constants Solvation
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