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Article: Time-resolved resonance Raman and density functional study of the radical cations of chlorobiphenyls

TitleTime-resolved resonance Raman and density functional study of the radical cations of chlorobiphenyls
Authors
Issue Date2000
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 2000, v. 316 n. 5-6, p. 395-403 How to Cite?
AbstractWe have obtained time-resolved resonance Raman spectra of the radical cations of 4-chlorobiphenyl, 3-chlorobiphenyl, and 2-chlorobiphenyl. We have performed density functional theory B3LYP/6-31G** calculations to find the optimized structures and predicted vibrational spectra for the ground states of the chlorobiphenyl radical cations. The computational and experimental results suggest that all of these chlorobiphenyl radical cations are nonplanar. The 2-chlorobiphenyl radical cation is noticeably more nonplanar than the other two radical cations and this appears to be due mainly to steric interactions. The radical cations are more noticeably nonplanar than the corresponding T1 states of the neutral molecules.
Persistent Identifierhttp://hdl.handle.net/10722/68848
ISSN
2015 Impact Factor: 1.86
2015 SCImago Journal Rankings: 0.757
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorPan, Den_HK
dc.contributor.authorShoute, LCTen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:08:16Z-
dc.date.available2010-09-06T06:08:16Z-
dc.date.issued2000en_HK
dc.identifier.citationChemical Physics Letters, 2000, v. 316 n. 5-6, p. 395-403en_HK
dc.identifier.issn0009-2614en_HK
dc.identifier.urihttp://hdl.handle.net/10722/68848-
dc.description.abstractWe have obtained time-resolved resonance Raman spectra of the radical cations of 4-chlorobiphenyl, 3-chlorobiphenyl, and 2-chlorobiphenyl. We have performed density functional theory B3LYP/6-31G** calculations to find the optimized structures and predicted vibrational spectra for the ground states of the chlorobiphenyl radical cations. The computational and experimental results suggest that all of these chlorobiphenyl radical cations are nonplanar. The 2-chlorobiphenyl radical cation is noticeably more nonplanar than the other two radical cations and this appears to be due mainly to steric interactions. The radical cations are more noticeably nonplanar than the corresponding T1 states of the neutral molecules.en_HK
dc.languageengen_HK
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cpletten_HK
dc.relation.ispartofChemical Physics Lettersen_HK
dc.rightsChemical Physics Letters. Copyright © Elsevier BV.en_HK
dc.titleTime-resolved resonance Raman and density functional study of the radical cations of chlorobiphenylsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0009-2614&volume=316&spage=395&epage=403&date=2000&atitle=Time-resolved+resonance+raman+and+density+functional+study+of+the+radical+cations+of+chlorobiphenylsen_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/S0009-2614(99)01359-7-
dc.identifier.scopuseid_2-s2.0-0001149732en_HK
dc.identifier.hkuros51197en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0001149732&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume316en_HK
dc.identifier.issue5-6en_HK
dc.identifier.spage395en_HK
dc.identifier.epage403en_HK
dc.identifier.isiWOS:000084960000011-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridPan, D=7202085030en_HK
dc.identifier.scopusauthoridShoute, LCT=6701331171en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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