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Article: Effects of hydrogen bond and solvent polarity on the C=O strectching of bis(2-thienyl)ketone in solution
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TitleEffects of hydrogen bond and solvent polarity on the C=O strectching of bis(2-thienyl)ketone in solution
 
AuthorsWang, H3 3 1 2
Wang, LB
Shen, SS
Zhang, WF
Li, M1
Du, L1
Zheng, XM
Phillips, DL1
 
Issue Date2012
 
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
 
CitationJournal of chemical physics, 2012, v. 136 n. 12, article no. 124509 [How to Cite?]
DOI: http://dx.doi.org/10.1063/1.3697482
 
AbstractThe optimized structural parameters, the absorption and the resonance Raman spectra have been investigated for the bis(2-thienyl)ketone in gas phase, in cyclohexane, methanol, and acetonitrile solvents by means of time dependent density functional theory calculations, the solvent electronic polarization effect on the solvation shift is examined and in well accordance with the calculation. The effect of increasing the polarity of the solvent is well represented by the polarizable continuum model, both for the absorption spectra and resonance Raman intensities. The Raman spectra of the C=O stretching mode, which is sensitive to the intermolecular interaction for bis(2-thienyl)ketone dissolved in solvents, were systematically studied. It was found that the hydrogen bond effect plays an important role in reducing the carbonyl stretching wavenumbers. The results of Raman shifts were interpreted through the dilution effect, solvation effects, and hydrogen bond-forming effects. Furthermore, the excitation profiles of several important Raman bands of bis(2-thienyl)ketone molecule in different solvents have been critically analyzed. The solvent effects on structural and symmetry properties of the molecule in S2 electronic state as well as the short-time photo relaxation dynamics have been discussed.
 
ISSN0021-9606
2012 Impact Factor: 3.164
2012 SCImago Journal Rankings: 1.321
 
DOIhttp://dx.doi.org/10.1063/1.3697482
 
ReferencesReferences in Scopus
 
DC FieldValue
dc.contributor.authorWang, H
 
dc.contributor.authorWang, LB
 
dc.contributor.authorShen, SS
 
dc.contributor.authorZhang, WF
 
dc.contributor.authorLi, M
 
dc.contributor.authorDu, L
 
dc.contributor.authorZheng, XM
 
dc.contributor.authorPhillips, DL
 
dc.date.accessioned2012-08-16T05:48:31Z
 
dc.date.available2012-08-16T05:48:31Z
 
dc.date.issued2012
 
dc.description.abstractThe optimized structural parameters, the absorption and the resonance Raman spectra have been investigated for the bis(2-thienyl)ketone in gas phase, in cyclohexane, methanol, and acetonitrile solvents by means of time dependent density functional theory calculations, the solvent electronic polarization effect on the solvation shift is examined and in well accordance with the calculation. The effect of increasing the polarity of the solvent is well represented by the polarizable continuum model, both for the absorption spectra and resonance Raman intensities. The Raman spectra of the C=O stretching mode, which is sensitive to the intermolecular interaction for bis(2-thienyl)ketone dissolved in solvents, were systematically studied. It was found that the hydrogen bond effect plays an important role in reducing the carbonyl stretching wavenumbers. The results of Raman shifts were interpreted through the dilution effect, solvation effects, and hydrogen bond-forming effects. Furthermore, the excitation profiles of several important Raman bands of bis(2-thienyl)ketone molecule in different solvents have been critically analyzed. The solvent effects on structural and symmetry properties of the molecule in S2 electronic state as well as the short-time photo relaxation dynamics have been discussed.
 
dc.description.naturepublished_or_final_version
 
dc.identifier.citationJournal of chemical physics, 2012, v. 136 n. 12, article no. 124509 [How to Cite?]
DOI: http://dx.doi.org/10.1063/1.3697482
 
dc.identifier.doihttp://dx.doi.org/10.1063/1.3697482
 
dc.identifier.hkuros203425
 
dc.identifier.issn0021-9606
2012 Impact Factor: 3.164
2012 SCImago Journal Rankings: 1.321
 
dc.identifier.issue12, article no. 124509
 
dc.identifier.pmid22462876
 
dc.identifier.scopuseid_2-s2.0-84859523594
 
dc.identifier.urihttp://hdl.handle.net/10722/159301
 
dc.identifier.volume136
 
dc.languageeng
 
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
 
dc.publisher.placeUnited States
 
dc.relation.ispartofJournal of chemical physics
 
dc.relation.referencesReferences in Scopus
 
dc.rightsJournal of chemical physics. Copyright © American Institute of Physics.
 
dc.rightsCopyright (2012) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in (Journal of chemical physics, 2012, v. 136 n. 12, article no. 124509) and may be found at (http://jcp.aip.org/resource/1/jcpsa6/v136/i12/p124509_s1).
 
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License
 
dc.subject.meshAcetonitriles - chemistry
 
dc.subject.meshHydrogen Bonding
 
dc.subject.meshKetones - chemistry
 
dc.subject.meshSolutions - chemistry
 
dc.subject.meshSpectrum Analysis, Raman
 
dc.titleEffects of hydrogen bond and solvent polarity on the C=O strectching of bis(2-thienyl)ketone in solution
 
dc.typeArticle
 
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<contributor.author>Li, M</contributor.author>
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<contributor.author>Phillips, DL</contributor.author>
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<description.abstract>The optimized structural parameters, the absorption and the resonance Raman spectra have been investigated for the bis(2-thienyl)ketone in gas phase, in cyclohexane, methanol, and acetonitrile solvents by means of time dependent density functional theory calculations, the solvent electronic polarization effect on the solvation shift is examined and in well accordance with the calculation. The effect of increasing the polarity of the solvent is well represented by the polarizable continuum model, both for the absorption spectra and resonance Raman intensities. The Raman spectra of the C=O stretching mode, which is sensitive to the intermolecular interaction for bis(2-thienyl)ketone dissolved in solvents, were systematically studied. It was found that the hydrogen bond effect plays an important role in reducing the carbonyl stretching wavenumbers. The results of Raman shifts were interpreted through the dilution effect, solvation effects, and hydrogen bond-forming effects. Furthermore, the excitation profiles of several important Raman bands of bis(2-thienyl)ketone molecule in different solvents have been critically analyzed. The solvent effects on structural and symmetry properties of the molecule in S2 electronic state as well as the short-time photo relaxation dynamics have been discussed.</description.abstract>
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Author Affiliations
  1. The University of Hong Kong
  2. Universität Osnabrück
  3. Zhejiang Sci-Tech University