期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 120, 期 31, 页码 6236-6241出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b07153
关键词
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资金
- JSPS KAKENHI Grant [JPA2645050, JP25248007, JP24109002, JP15H00999, JP26107004]
- Grants-in-Aid for Scientific Research [26107004, 14J04505, 24109002] Funding Source: KAKEN
We theoretically investigate the singlet fission in three types of covalently-linked systems, that is, ortho-, meta- and para-linked pentacene dimers, where these are shown to have significantly different singlet fission rates. Each molecule is composed of two chromophores (pentacenes), which are active sites for singlet fission, and covalent bridges linking them. We clarify the origin of the difference in the electronic couplings in these systems, which are found to well support a recent experimental observation. It is also found that the next-nearest-neighbor interaction is indispensable for intramolecular singlet fission in these systems. On the basis of these results, we present design principles for efficient intramolecular singlet fission in covalently-linked systems and demonstrate the performance by using several novel conjugated linkers.
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