Energy Pooling Upconversion in Organic Molecular Systems

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

Research output: Contribution to journalArticle

7 Citations (Scopus)

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. (Figure Presented).

Original languageEnglish
Pages (from-to)4009-4016
Number of pages8
JournalJournal of Physical Chemistry A
Volume119
Issue number17
DOIs
Publication statusPublished - Apr 30 2015

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Stilbenes
stilbene
Fluorescein
Electrodynamics
quantum electrodynamics
assemblies
estimating
perturbation theory
methodology
optimization
energy
configurations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

LaCount, M. D., Weingarten, D., Hu, N., Shaheen, S. E., Van De Lagemaat, J., Rumbles, G., ... Lusk, M. T. (2015). Energy Pooling Upconversion in Organic Molecular Systems. Journal of Physical Chemistry A, 119(17), 4009-4016. https://doi.org/10.1021/acs.jpca.5b00509

Energy Pooling Upconversion in Organic Molecular Systems. / LaCount, Michael D.; Weingarten, Daniel; Hu, Nan; Shaheen, Sean E.; Van De Lagemaat, Jao; Rumbles, Gary; Walba, David M.; Lusk, Mark T.

In: Journal of Physical Chemistry A, Vol. 119, No. 17, 30.04.2015, p. 4009-4016.

Research output: Contribution to journalArticle

LaCount, MD, Weingarten, D, Hu, N, Shaheen, SE, Van De Lagemaat, J, Rumbles, G, Walba, DM & Lusk, MT 2015, 'Energy Pooling Upconversion in Organic Molecular Systems', Journal of Physical Chemistry A, vol. 119, no. 17, pp. 4009-4016. https://doi.org/10.1021/acs.jpca.5b00509
LaCount MD, Weingarten D, Hu N, Shaheen SE, Van De Lagemaat J, Rumbles G et al. Energy Pooling Upconversion in Organic Molecular Systems. Journal of Physical Chemistry A. 2015 Apr 30;119(17):4009-4016. https://doi.org/10.1021/acs.jpca.5b00509
LaCount, Michael D. ; Weingarten, Daniel ; Hu, Nan ; Shaheen, Sean E. ; Van De Lagemaat, Jao ; Rumbles, Gary ; Walba, David M. ; Lusk, Mark T. / Energy Pooling Upconversion in Organic Molecular Systems. In: Journal of Physical Chemistry A. 2015 ; Vol. 119, No. 17. pp. 4009-4016.
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