Energy Pooling Upconversion in Organic Molecular Systems

Jao Van De Lagemaat, Garry Rumbles, Michael LaCount, Daniel Weingarten, Nan Hu, Sean Shaheen, David Walba, Mark Lusk

Research output: Contribution to journalArticlepeer-review

18 Scopus Citations


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 languageAmerican English
Pages (from-to)4009-4016
Number of pages8
JournalJournal of Physical Chemistry A
Issue number17
StatePublished - 2015

Bibliographical note

Publisher Copyright:
© 2015 American Chemical Society.

NREL Publication Number

  • NREL/JA-5900-63550


  • energy pooling
  • energy transfer
  • exciton
  • organic
  • upconversion


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