期刊
ACS OMEGA
卷 2, 期 8, 页码 5095-5103出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.7b00655
关键词
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资金
- JSPS KAKENHI [JP2645050, JP25248007, JP24109002, JP15H00999, JP17H05157]
- Scientific Research on Innovative Areas Photosynergetics [JP26107004, JP15H01086]
- King Khalid University at the King Khalid University, Kingdom of Saudi Arabia [RCAMS/ KKU/ 001-16]
- Grants-in-Aid for Scientific Research [17H05157, 25248007] Funding Source: KAKEN
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.
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