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Article: Resonance Raman and density functional study of the A-band absorption of C5H5[WC≡CPh]O2

TitleResonance Raman and density functional study of the A-band absorption of C5H5[WC≡CPh]O2
Authors
Issue Date2001
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 2001, v. 338 n. 4-6, p. 308-316 How to Cite?
AbstractResonance Raman spectra including absolute Raman cross-section measurements and density functional theory (DFT) calculations were performed to study the A-band absorption of C 5H 5[WCCPh]O 2. The three most intense Franck-Condon active modes, the nominal W=O stretch, C=C stretch and CC stretch, show noticeable intensity in their overtones as well as their combination bands with each other. This is consistent with the changes in the HOMO-LUMO electron densities obtained from the DFT calculations. This suggests that the excited-state experiences significant structural changes simultaneously in the W=O, C=C and CC groups and the charge transfer is delocalized in the electronic transition. © 2001 Elsevier Science B.V.
Persistent Identifierhttp://hdl.handle.net/10722/167388
ISSN
2015 Impact Factor: 1.86
2015 SCImago Journal Rankings: 0.757
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorCheng, YFen_US
dc.contributor.authorPhillips, DLen_US
dc.contributor.authorHe, GZen_US
dc.contributor.authorChe, CMen_US
dc.contributor.authorChi, Yen_US
dc.date.accessioned2012-10-08T03:06:21Z-
dc.date.available2012-10-08T03:06:21Z-
dc.date.issued2001en_US
dc.identifier.citationChemical Physics Letters, 2001, v. 338 n. 4-6, p. 308-316en_US
dc.identifier.issn0009-2614en_US
dc.identifier.urihttp://hdl.handle.net/10722/167388-
dc.description.abstractResonance Raman spectra including absolute Raman cross-section measurements and density functional theory (DFT) calculations were performed to study the A-band absorption of C 5H 5[WCCPh]O 2. The three most intense Franck-Condon active modes, the nominal W=O stretch, C=C stretch and CC stretch, show noticeable intensity in their overtones as well as their combination bands with each other. This is consistent with the changes in the HOMO-LUMO electron densities obtained from the DFT calculations. This suggests that the excited-state experiences significant structural changes simultaneously in the W=O, C=C and CC groups and the charge transfer is delocalized in the electronic transition. © 2001 Elsevier Science B.V.en_US
dc.languageengen_US
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cpletten_US
dc.relation.ispartofChemical Physics Lettersen_US
dc.titleResonance Raman and density functional study of the A-band absorption of C5H5[WC≡CPh]O2en_US
dc.typeArticleen_US
dc.identifier.emailPhillips, DL:phillips@hku.hken_US
dc.identifier.emailChe, CM:cmche@hku.hken_US
dc.identifier.authorityPhillips, DL=rp00770en_US
dc.identifier.authorityChe, CM=rp00670en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1016/S0009-2614(01)00292-5en_US
dc.identifier.scopuseid_2-s2.0-0006260967en_US
dc.identifier.hkuros62456-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0006260967&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume338en_US
dc.identifier.issue4-6en_US
dc.identifier.spage308en_US
dc.identifier.epage316en_US
dc.identifier.isiWOS:000168591800015-
dc.publisher.placeNetherlandsen_US
dc.identifier.scopusauthoridCheng, YF=7404913903en_US
dc.identifier.scopusauthoridPhillips, DL=7404519365en_US
dc.identifier.scopusauthoridHe, GZ=7401955296en_US
dc.identifier.scopusauthoridChe, CM=7102442791en_US
dc.identifier.scopusauthoridChi, Y=7103206663en_US

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