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Intermolecular Packing Effects on Singlet Fission in Oligorylene Dimers
[Image: see text] Using the density functional theory method, the crystalline packing effect on the singlet fission (SF) rate of oligorylenes, some of which are found to exhibit SF in crystal forms, is revealed by evaluating the effective electronic coupling (|V(eff)|), the square of which is propor...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2017
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6044983/ https://www.ncbi.nlm.nih.gov/pubmed/30023738 http://dx.doi.org/10.1021/acsomega.7b00655 |
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author | Nagami, Takanori Ito, Soichi Kubo, Takashi Nakano, Masayoshi |
author_facet | Nagami, Takanori Ito, Soichi Kubo, Takashi Nakano, Masayoshi |
author_sort | Nagami, Takanori |
collection | PubMed |
description | [Image: see text] Using the density functional theory method, the crystalline packing effect on the singlet fission (SF) rate of oligorylenes, some of which are found to exhibit SF in crystal forms, is revealed by evaluating the effective electronic coupling (|V(eff)|), the square of which is proportional to the SF rate. The |V(eff)| values for terrylene and quaterrylene dimer models are investigated for a variety of slip-stacked forms. It is found that these values show similar dependences on the intermolecular packing as a function of lateral and longitudinal displacements of monomer frameworks, and that they are maximized in several configurations of one monomer slipped from another along the longitudinal axis. The present estimation method of the SF rate is also found to qualitatively explain the experimental SF rate difference between terrylene derivatives with different packing forms. Furthermore, by analyzing the effect of electronic couplings on the adiabatic electronic states related to SF, we predict several favorable molecular packings leading to a fast SF with a high triplet yield. |
format | Online Article Text |
id | pubmed-6044983 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-60449832018-07-16 Intermolecular Packing Effects on Singlet Fission in Oligorylene Dimers Nagami, Takanori Ito, Soichi Kubo, Takashi Nakano, Masayoshi ACS Omega [Image: see text] Using the density functional theory method, the crystalline packing effect on the singlet fission (SF) rate of oligorylenes, some of which are found to exhibit SF in crystal forms, is revealed by evaluating the effective electronic coupling (|V(eff)|), the square of which is proportional to the SF rate. The |V(eff)| values for terrylene and quaterrylene dimer models are investigated for a variety of slip-stacked forms. It is found that these values show similar dependences on the intermolecular packing as a function of lateral and longitudinal displacements of monomer frameworks, and that they are maximized in several configurations of one monomer slipped from another along the longitudinal axis. The present estimation method of the SF rate is also found to qualitatively explain the experimental SF rate difference between terrylene derivatives with different packing forms. Furthermore, by analyzing the effect of electronic couplings on the adiabatic electronic states related to SF, we predict several favorable molecular packings leading to a fast SF with a high triplet yield. American Chemical Society 2017-08-29 /pmc/articles/PMC6044983/ /pubmed/30023738 http://dx.doi.org/10.1021/acsomega.7b00655 Text en Copyright © 2017 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
spellingShingle | Nagami, Takanori Ito, Soichi Kubo, Takashi Nakano, Masayoshi Intermolecular Packing Effects on Singlet Fission in Oligorylene Dimers |
title | Intermolecular Packing Effects on Singlet Fission
in Oligorylene Dimers |
title_full | Intermolecular Packing Effects on Singlet Fission
in Oligorylene Dimers |
title_fullStr | Intermolecular Packing Effects on Singlet Fission
in Oligorylene Dimers |
title_full_unstemmed | Intermolecular Packing Effects on Singlet Fission
in Oligorylene Dimers |
title_short | Intermolecular Packing Effects on Singlet Fission
in Oligorylene Dimers |
title_sort | intermolecular packing effects on singlet fission
in oligorylene dimers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6044983/ https://www.ncbi.nlm.nih.gov/pubmed/30023738 http://dx.doi.org/10.1021/acsomega.7b00655 |
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