DICP OpenIR
Subject Area物理化学
Molecular Design of UV-vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts
Liu, Xiaogang1; Xu, Zhaochao2; Cole, Jacqueline M.1,3,4; Xu ZC(徐兆超); Jacqueline M. Cole
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2013-08-15
ISSN1932-7447
DOI10.1021/jp404170w
Volume117Issue:32Pages:16584-16595
Indexed BySCI
Cooperation Status
SubtypeArticle
Department18
Funding Project18T2
Contribution Rank待补充
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
Funding Organization2,2 ; 2,2 ; 2,2 ; 2,2
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordINTRAMOLECULAR CHARGE-TRANSFER ; BOND-LENGTH ALTERNATION ; EXCITED-STATES ; FLUORESCENT-PROBES ; COUMARIN DYES ; OPTOELECTRONIC PROPERTIES ; COMBINATORIAL CHEMISTRY ; ELECTRONIC-TRANSITIONS ; CORE SKELETON ; BODIPY DYES
AbstractUnderstanding the molecular origins of the optoelectronic properties of fluorophores provides rational guidelines for chemists to synthesize better-performing dyes. Factors affecting the UV-vis absorption spectral shift, molar extinction coefficients, and Stokes shift of fluorophores are herein examined at the molecular level, via both (time-dependent) density functional theory-based calculations and the empirical harmonic-oscillator-stabilization-energy (HOSE) and bond-length-alternation (BLA) models. The importance of these factors is discussed using six coumarin dyes as exemplars. In particular, a special focus is devoted to the Stokes shift, a critical parameter in fluorophores. It is demonstrated that incorporating a "rotational" substituent in a fluorophore molecule with tailored steric hindrance effects and resonance effects leads to a substantial increase in the Stokes shift, not only in coumarins but also in other chemical dye families: boron-dipyrromethenes (BODIPYs), cyanines, and stilbenes. Structure-property relationships concerning the rotational substituent are discussed in detail with examples of several dye families. These findings lead to the proposal of molecular design criteria that enable one to tune the Stokes shift. Such criteria provide a foundation for the molecular engineering of fluorophores with improved optoelectronic properties.
Language英语
Funding Organization2,2 ; 2,2 ; 2,2 ; 2,2
URL查看原文
WOS IDWOS:000323301100035
Citation statistics
Cited Times:89[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119392
Collection中国科学院大连化学物理研究所
Corresponding AuthorXu ZC(徐兆超); Jacqueline M. Cole
Affiliation1.Univ Cambridge, Cavendish Lab, Dept Phys, Cambridge CB3 0HE, England
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Univ New Brunswick, Dept Chem, Fredericton, NB E3B 5A3, Canada
4.Univ New Brunswick, Dept Phys, Fredericton, NB E3B 5A3, Canada
Recommended Citation
GB/T 7714
Liu, Xiaogang,Xu, Zhaochao,Cole, Jacqueline M.,et al. Molecular Design of UV-vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2013,117(32):16584-16595.
APA Liu, Xiaogang,Xu, Zhaochao,Cole, Jacqueline M.,徐兆超,&Jacqueline M. Cole.(2013).Molecular Design of UV-vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts.JOURNAL OF PHYSICAL CHEMISTRY C,117(32),16584-16595.
MLA Liu, Xiaogang,et al."Molecular Design of UV-vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts".JOURNAL OF PHYSICAL CHEMISTRY C 117.32(2013):16584-16595.
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