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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2015-02-12
DOI10.1021/jp501881j
Volume119Issue:6Pages:2125-2131
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; PROTON-TRANSFER REACTIONS ; EXCITED-STATE ; INTRAMOLECULAR PROTON ; 2-HYDROXYBENZOYL COMPOUNDS ; ANISOTROPIC DIELECTRICS ; POLARIZATION PROPAGATOR ; IDENTITY APPROXIMATION ; ACID ; RESOLUTION
AbstractIn 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.
Language英语
WOS IDWOS:000349578600005
Citation statistics
Cited Times:50[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145941
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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