| Autor: |
LaCount, M., Weingarten, D., Hu, N., Shaheen, S., van de Lagemaat, J., Rumbles, G., Walba, D., Lusk, M. T. |
| Rok vydání: |
2015 |
| Předmět: |
|
| Zdroj: |
Journal of Physical Chemistry A 119 4009-4016 (2015) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1021/acs.jpca.5b00509 |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
|
