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The Effects of Heteroatoms Si and S on Tuning the Optical Properties of Rhodamine- and Fluorescein-Based Fluorescence Probes: A Theoretical Analysis
Zhou, Panwang1; Ning, Cai1; Alsaedi, Ahmed2; Han, Keli1
KeywordDensity Functional Theory Fluorescein Fluorescence Quenching Mechanism Optical Properties Rhodamine
Source PublicationCHEMPHYSCHEM
2016-10-05
ISSN1439-4235
DOI10.1002/cphc.201600620
Volume17Issue:19Pages:3139-3145
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDENSITY-FUNCTIONAL THEORY ; PHOTOINDUCED ELECTRON-TRANSFER ; HYPOCHLOROUS ACID ; EXCITED-STATES ; ANISOTROPIC DIELECTRICS ; EXCITATION-ENERGIES ; RATIONAL DESIGN ; PBE0 MODEL ; DYES ; RANGE
AbstractThe 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.
Language英语
WOS IDWOS:000386790100027
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/169897
Collection中国科学院大连化学物理研究所
Corresponding AuthorHan, Keli
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.King Abdulaziz Univ, Fac Sci, NAAM Res Grp, Dept Math, Jeddah, Saudi Arabia
Recommended Citation
GB/T 7714
Zhou, Panwang,Ning, Cai,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 Zhou, Panwang,Ning, Cai,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 Zhou, Panwang,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.
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