title: Energy pooling upconversion in organic molecular systems.
abstract: A combination of molecular quantum electrodynamics, perturbation theory, and ab initio calculations was used to create a computational methodology capable of estimating the rate of three-body singlet upconversion in organic molecular assemblies. The approach was applied to quantify the conditions under which such relaxation rates, known as energy pooling, become meaningful for two test systems, stilbene-fluorescein and hexabenzocoronene-oligothiophene. Both exhibit low intramolecular conversion, but intermolecular configurations exist in which pooling efficiency is at least 90% when placed in competition with more conventional relaxation pathways. For stilbene-fluorescein, the results are consistent with data generated in an earlier experimental investigation. Exercising these model systems facilitated the development of a set of design rules for the optimization of energy pooling.
authors: †Department of Physics, Colorado School of Mines, Golden, Colorado 80401, United States.
authors: Michael D
authors: MD
authors: LaCount
authors: Daniel
authors: D
authors: Weingarten
authors: Nan
authors: N
authors: Hu
authors: Sean E
authors: SE
authors: Shaheen
authors: ∥National Renewable Energy Laboratory, Golden, Colorado 80401, United States.
authors: Jao
authors: J
authors: van de Lagemaat
authors: ∥National Renewable Energy Laboratory, Golden, Colorado 80401, United States.
authors: Garry
authors: G
authors: Rumbles
authors: David M
authors: DM
authors: Walba
authors: †Department of Physics, Colorado School of Mines, Golden, Colorado 80401, United States.
authors: Mark T
authors: MT
authors: Lusk