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学科主题物理化学
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
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2013-08-15
ISSN1932-7447
DOI10.1021/jp404170w
117期:32页:16584-16595
收录类别SCI
合作性质
文章类型Article
部门归属18
项目归属18T2
产权排名待补充
WOS标题词Science & Technology ; Physical Sciences ; Technology
资助者2,2 ; 2,2 ; 2,2 ; 2,2
类目[WOS]Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
研究领域[WOS]Chemistry ; Science & Technology - Other Topics ; Materials Science
关键词[WOS]INTRAMOLECULAR CHARGE-TRANSFER ; BOND-LENGTH ALTERNATION ; EXCITED-STATES ; FLUORESCENT-PROBES ; COUMARIN DYES ; OPTOELECTRONIC PROPERTIES ; COMBINATORIAL CHEMISTRY ; ELECTRONIC-TRANSITIONS ; CORE SKELETON ; BODIPY DYES
英文摘要Understanding 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.
语种英语
资助者2,2 ; 2,2 ; 2,2 ; 2,2
原文出处查看原文
WOS记录号WOS:000323301100035
引用统计
被引频次:74[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119392
专题中国科学院大连化学物理研究所
通讯作者Xu ZC(徐兆超); Jacqueline M. Cole
作者单位1.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
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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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