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Article: Effects of hydrogen bond and solvent polarity on the C=O strectching of bis(2-thienyl)ketone in solution

TitleEffects of hydrogen bond and solvent polarity on the C=O strectching of bis(2-thienyl)ketone in solution
Authors
Issue Date2012
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of chemical physics, 2012, v. 136 n. 12, article no. 124509 How to Cite?
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.
Persistent Identifierhttp://hdl.handle.net/10722/159301
ISSN
2014 Impact Factor: 2.952
2014 SCImago Journal Rankings: 1.214
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWang, Hen_US
dc.contributor.authorWang, LBen_US
dc.contributor.authorShen, SSen_US
dc.contributor.authorZhang, WFen_US
dc.contributor.authorLi, Men_US
dc.contributor.authorDu, Len_US
dc.contributor.authorZheng, XMen_US
dc.contributor.authorPhillips, DLen_US
dc.date.accessioned2012-08-16T05:48:31Z-
dc.date.available2012-08-16T05:48:31Z-
dc.date.issued2012en_US
dc.identifier.citationJournal of chemical physics, 2012, v. 136 n. 12, article no. 124509en_US
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10722/159301-
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.languageengen_US
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp-
dc.relation.ispartofJournal of chemical physicsen_US
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 solutionen_US
dc.typeArticleen_US
dc.identifier.emailPhillips, DL: phillips@hku.hken_US
dc.identifier.authorityPhillips, DL=rp00770en_US
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1063/1.3697482-
dc.identifier.pmid22462876-
dc.identifier.scopuseid_2-s2.0-84859523594-
dc.identifier.hkuros203425en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-84859523594&selection=ref&src=s&origin=recordpage-
dc.identifier.volume136en_US
dc.identifier.issue12, article no. 124509-
dc.identifier.isiWOS:000302216200052-
dc.publisher.placeUnited States-
dc.identifier.scopusauthoridWang, H=7501744689-
dc.identifier.scopusauthoridWang, L=36728393300-
dc.identifier.scopusauthoridShen, S=36728512200-
dc.identifier.scopusauthoridZhang, W=54788764700-
dc.identifier.scopusauthoridLi, M=35173063700-
dc.identifier.scopusauthoridDu, L=55178958800-
dc.identifier.scopusauthoridZheng, X=7404090253-
dc.identifier.scopusauthoridPhillips, DL=7404519365-

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