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Article: Effects of hydrogen bond and solvent polarity on the C=O strectching of bis(2-thienyl)ketone in solution
Title | Effects of hydrogen bond and solvent polarity on the C=O strectching of bis(2-thienyl)ketone in solution |
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Authors | |
Issue Date | 2012 |
Publisher | American 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? |
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. |
Persistent Identifier | http://hdl.handle.net/10722/159301 |
ISSN | 2023 Impact Factor: 3.1 2023 SCImago Journal Rankings: 1.101 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Wang, H | en_US |
dc.contributor.author | Wang, LB | en_US |
dc.contributor.author | Shen, SS | en_US |
dc.contributor.author | Zhang, WF | en_US |
dc.contributor.author | Li, M | en_US |
dc.contributor.author | Du, L | en_US |
dc.contributor.author | Zheng, XM | en_US |
dc.contributor.author | Phillips, DL | en_US |
dc.date.accessioned | 2012-08-16T05:48:31Z | - |
dc.date.available | 2012-08-16T05:48:31Z | - |
dc.date.issued | 2012 | en_US |
dc.identifier.citation | Journal of Chemical Physics, 2012, v. 136 n. 12, article no. 124509 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10722/159301 | - |
dc.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. | - |
dc.language | eng | en_US |
dc.publisher | American Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp | - |
dc.relation.ispartof | Journal of chemical physics | en_US |
dc.rights | Copyright 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 https://doi.org/10.1063/1.3697482 | - |
dc.subject.mesh | Acetonitriles - chemistry | - |
dc.subject.mesh | Hydrogen Bonding | - |
dc.subject.mesh | Ketones - chemistry | - |
dc.subject.mesh | Solutions - chemistry | - |
dc.subject.mesh | Spectrum Analysis, Raman | - |
dc.title | Effects of hydrogen bond and solvent polarity on the C=O strectching of bis(2-thienyl)ketone in solution | en_US |
dc.type | Article | en_US |
dc.identifier.email | Phillips, DL: phillips@hku.hk | en_US |
dc.identifier.authority | Phillips, DL=rp00770 | en_US |
dc.description.nature | published_or_final_version | - |
dc.identifier.doi | 10.1063/1.3697482 | - |
dc.identifier.pmid | 22462876 | - |
dc.identifier.scopus | eid_2-s2.0-84859523594 | - |
dc.identifier.hkuros | 203425 | en_US |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-84859523594&selection=ref&src=s&origin=recordpage | - |
dc.identifier.volume | 136 | en_US |
dc.identifier.issue | 12 | - |
dc.identifier.spage | article no. 124509 | - |
dc.identifier.epage | article no. 124509 | - |
dc.identifier.isi | WOS:000302216200052 | - |
dc.publisher.place | United States | - |
dc.identifier.scopusauthorid | Wang, H=7501744689 | - |
dc.identifier.scopusauthorid | Wang, L=36728393300 | - |
dc.identifier.scopusauthorid | Shen, S=36728512200 | - |
dc.identifier.scopusauthorid | Zhang, W=54788764700 | - |
dc.identifier.scopusauthorid | Li, M=35173063700 | - |
dc.identifier.scopusauthorid | Du, L=55178958800 | - |
dc.identifier.scopusauthorid | Zheng, X=7404090253 | - |
dc.identifier.scopusauthorid | Phillips, DL=7404519365 | - |
dc.identifier.issnl | 0021-9606 | - |