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Effect of Selenium Substitution on Intersystem Crossing in π-Conjugated Donor-Acceptor-Donor Chromophores: The LUMO Matters the Most.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Acharya, Rajendra Kumar Çekli, Seda Zeman, Charles J. Altamimi, Rashid M. Schanze, Kirk S. |
| Copyright Year | 2016 |
| Abstract | This study explores the effect of substitution of selenium (Se) for sulfur (S) on the photophysical properties of a series of π-conjugated donor-acceptor-donor chromophores based on 4,7-bis(2-thienyl)-2,1,3-benzothiadiazole (TBT). The effect of Se substitution is studied systematically, where the substitution is in the thiophene donors only, the benzothiadiazole acceptor only, and in all of the positions. The fluorescence quantum yield decreases with an increase in Se substitution. Nanosecond-microsecond transient absorption and singlet oxygen sensitization experiments show that the effect of Se is due to an increase in the rate and efficiency of intersystem crossing with increased Se substitution. The relationship between intersystem crossing efficiency and heteroatom substitution pattern shows that the effects are largest when the heavy atom Se is in the acceptor benzothiadiazole unit. DFT calculations support the hypothesis that the effect arises because the LUMO is concentrated in the acceptor moiety, enhancing the spin-orbit coupling effect imparted by the Se atom. |
| File Format | PDF HTM / HTML |
| DOI | 10.1021/acs.jpclett.5b02902 |
| PubMed reference number | 26822061 |
| Journal | Medline |
| Volume Number | 7 |
| Issue Number | 4 |
| Alternate Webpage(s) | https://s3-eu-west-1.amazonaws.com/pstorage-acs-6854636/3697858/jz5b02902_si_001.pdf |
| Alternate Webpage(s) | https://doi.org/10.1021/acs.jpclett.5b02902 |
| Journal | The journal of physical chemistry letters |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
