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学科主题: 物理化学
题名: Molecular Design of UV-vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts
作者: Liu, Xiaogang1;  Xu, Zhaochao2;  Cole, Jacqueline M.1, 3, 4
通讯作者: 徐兆超 ;  Jacqueline M. Cole
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2013-08-15
DOI: 10.1021/jp404170w
卷: 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
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
资助者: 2,2
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
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.
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
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000323301100035
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119392
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
Liu, Xiaogang,Xu, Zhaochao,Cole, Jacqueline M.. 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.
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