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题名: New Insights into the Dual Fluorescence of Methyl Salicylate: Effects of Intermolecular Hydrogen Bonding and Solvation
作者: Zhou, Panwang1;  Hoffmann, Mark R.2;  Han, Keli1;  He, Guozhong1
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2015-02-12
DOI: 10.1021/jp501881j
卷: 119, 期:6, 页:2125-2131
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: In this paper, we propose a new and complete mechanism for dual fluorescence of methyl salicylate (MS) under different conditions using a combined experimental (i.e., steady-state absorption and emission spectra and time-resolved fluorescence spectra) and theoretical (i.e., time-dependent density function theory) study. First, our theoretical study indicates that the barrier height for excited state intramolecular proton transfer (ESIPT) reaction of ketoB depends on the solvent polarity. In nonpolar solvents, the ESIPT reaction of ketoB is barrierless; the barrier height will increase with increasing solvent polarity. Second, we found that, in alcoholic solvents, intermolecular hydrogen bonding plays a more important role. The ketoB form of MS can form two hydrogen bonds with alcoholic solvents; one will facilitate ESIPT and produce the emission band in the blue region; the other one precludes ESIPT and produces the emission band in the near-UV region. Our proposed new mechanism can well explain previous results as well as our new experimental results.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  PROTON-TRANSFER REACTIONS ;  EXCITED-STATE ;  INTRAMOLECULAR PROTON ;  2-HYDROXYBENZOYL COMPOUNDS ;  ANISOTROPIC DIELECTRICS ;  POLARIZATION PROPAGATOR ;  IDENTITY APPROXIMATION ;  ACID ;  RESOLUTION
语种: 英语
WOS记录号: WOS:000349578600005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145941
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Univ N Dakota, Dept Chem, Grand Forks, ND 58202 USA

Recommended Citation:
Zhou, Panwang,Hoffmann, Mark R.,Han, Keli,et al. New Insights into the Dual Fluorescence of Methyl Salicylate: Effects of Intermolecular Hydrogen Bonding and Solvation[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2015,119(6):2125-2131.
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