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New Insights into the Dual Fluorescence of Methyl Salicylate: Effects of Intermolecular Hydrogen Bonding and Solvation
Zhou, Panwang1; Hoffmann, Mark R.2; Han, Keli1; He, Guozhong1
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2015-02-12
DOI10.1021/jp501881j
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
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
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.
语种英语
WOS记录号WOS:000349578600005
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145941
专题中国科学院大连化学物理研究所
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
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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.
APA Zhou, Panwang,Hoffmann, Mark R.,Han, Keli,&He, Guozhong.(2015).New Insights into the Dual Fluorescence of Methyl Salicylate: Effects of Intermolecular Hydrogen Bonding and Solvation.JOURNAL OF PHYSICAL CHEMISTRY B,119(6),2125-2131.
MLA Zhou, Panwang,et al."New Insights into the Dual Fluorescence of Methyl Salicylate: Effects of Intermolecular Hydrogen Bonding and Solvation".JOURNAL OF PHYSICAL CHEMISTRY B 119.6(2015):2125-2131.
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