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 3-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 intra-molecular conversion but inter-molecular 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.
Cite
@article{arxiv.1503.07246,
title = {Energy Pooling Upconversion in Organic Molecular Systems},
author = {M. LaCount and D. Weingarten and N. Hu and S. Shaheen and J. van de Lagemaat and G. Rumbles and D. Walba and M. T. Lusk},
journal= {arXiv preprint arXiv:1503.07246},
year = {2015}
}