The Effects of Heteroatoms Si and S on Tuning the Optical Properties of Rhodamine- and Fluorescein-Based Fluorescence Probes: A Theoretical Analysis
文献类型：期刊论文
| 作者 | Ning, Cai2; Zhou, Panwang2; Alsaedi, Ahmed1; Han, Keli2 |
| 刊名 | CHEMPHYSCHEM
 |
| 出版日期 | 2016-10-05 |
| 卷号 | 17期号:19页码:3139-3145 |
| 关键词 | Density Functional Theory Fluorescein Fluorescence Quenching Mechanism Optical Properties Rhodamine |
| ISSN号 | 1439-4235 |
| DOI | 10.1002/cphc.201600620 |
| 文献子类 | Article |
| 英文摘要 | The effects of the incorporated heteroatoms Si and S on tuning the optical properties of rhodamine-and fluorescein-based fluorescence probes is investigated using DFT and time-dependent DFT with four different functionals. As previously proposed, the large redshift (90 nm) produced by a Si atom in both the absorption and emission spectra can be attributed to the sigma*-pi* conjugation between the sigma* orbital of the Si atom and the pi* orbital of the adjacent carbon atoms. However, the presence of a Si atom does not alter the fluorescence quenching mechanism of the nonfluorescent forms of the investigated compounds. For the first time, these theoretical results indicate that the n orbital of the S atom plays an important role in determining the optical properties of the nonfluorescent form of rhodamine-based fluorescence probes. It alters the fluorescence quenching mechanism by lowering the energy of the dark n pi* state, which is due to breakage of the C10-S52 bond upon photoexcitation. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; PHOTOINDUCED ELECTRON-TRANSFER ; HYPOCHLOROUS ACID ; EXCITED-STATES ; ANISOTROPIC DIELECTRICS ; EXCITATION-ENERGIES ; RATIONAL DESIGN ; PBE0 MODEL ; DYES ; RANGE |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000386790100027 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169896]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Han, Keli |
| 作者单位 | 1.King Abdulaziz Univ, Fac Sci, NAAM Res Grp, Dept Math, Jeddah, Saudi Arabia 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ning, Cai,Zhou, Panwang,Alsaedi, Ahmed,et al. The Effects of Heteroatoms Si and S on Tuning the Optical Properties of Rhodamine- and Fluorescein-Based Fluorescence Probes: A Theoretical Analysis[J]. CHEMPHYSCHEM,2016,17(19):3139-3145. |
| APA | Ning, Cai,Zhou, Panwang,Alsaedi, Ahmed,&Han, Keli.(2016).The Effects of Heteroatoms Si and S on Tuning the Optical Properties of Rhodamine- and Fluorescein-Based Fluorescence Probes: A Theoretical Analysis.CHEMPHYSCHEM,17(19),3139-3145. |
| MLA | Ning, Cai,et al."The Effects of Heteroatoms Si and S on Tuning the Optical Properties of Rhodamine- and Fluorescein-Based Fluorescence Probes: A Theoretical Analysis".CHEMPHYSCHEM 17.19(2016):3139-3145. |
入库方式： OAI收割
来源：大连化学物理研究所
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