Energy Pooling Upconversion in Organic Molecular Systems

Michael D. LaCount, Daniel Weingarten, Nan Hu, Sean E. Shaheen, Jao Van De Lagemaat, Garry Rumbles, David M. Walba, Mark T. Lusk

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


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. (Figure Presented).

Original languageEnglish
Pages (from-to)4009-4016
Number of pages8
JournalJournal of Physical Chemistry A
Issue number17
Publication statusPublished - Apr 30 2015

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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