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Article: Substituent effects on radical cations of halogenated biphenyl compounds: A density functional theory and time-resolved resonance Raman study

TitleSubstituent effects on radical cations of halogenated biphenyl compounds: A density functional theory and time-resolved resonance Raman study
Authors
Issue Date2001
PublisherVSP. The Journal's web site is located at http://www.brill.nl/m_catalogue_sub6_id9762.htm
Citation
Research On Chemical Intermediates, 2001, v. 27 n. 4-5, p. 485-501 How to Cite?
AbstractWe report density functional theory calculations to obtain the optimized structures for the ground state neutral molecule and radical cations for twelve substituted biphenyl compounds. We have also obtained experimental Raman spectra of the ground state neutral molecule and radical cations for several substituted biphenyl compounds. We investigate how the type of halogen atom (fluoro, chloro, or bromo) and its substitution position influences the structure and properties of the radical cations of halogenated biphenyl compounds. All of the halogenated biphenyl compounds have non-planar radical cations with the degree of planarity increasing for ortho substituted halobiphenyls compared to meta and para substitution due mainly to steric interactions. Multiple ortho substitution increases the degree of non-planarity of the radical cation.
Persistent Identifierhttp://hdl.handle.net/10722/70088
ISSN
2015 Impact Factor: 1.833
2015 SCImago Journal Rankings: 0.318
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorLee, CWen_HK
dc.contributor.authorPan, Den_HK
dc.contributor.authorShoute, LCTen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:19:36Z-
dc.date.available2010-09-06T06:19:36Z-
dc.date.issued2001en_HK
dc.identifier.citationResearch On Chemical Intermediates, 2001, v. 27 n. 4-5, p. 485-501en_HK
dc.identifier.issn0922-6168en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70088-
dc.description.abstractWe report density functional theory calculations to obtain the optimized structures for the ground state neutral molecule and radical cations for twelve substituted biphenyl compounds. We have also obtained experimental Raman spectra of the ground state neutral molecule and radical cations for several substituted biphenyl compounds. We investigate how the type of halogen atom (fluoro, chloro, or bromo) and its substitution position influences the structure and properties of the radical cations of halogenated biphenyl compounds. All of the halogenated biphenyl compounds have non-planar radical cations with the degree of planarity increasing for ortho substituted halobiphenyls compared to meta and para substitution due mainly to steric interactions. Multiple ortho substitution increases the degree of non-planarity of the radical cation.en_HK
dc.languageengen_HK
dc.publisherVSP. The Journal's web site is located at http://www.brill.nl/m_catalogue_sub6_id9762.htmen_HK
dc.relation.ispartofResearch on Chemical Intermediatesen_HK
dc.titleSubstituent effects on radical cations of halogenated biphenyl compounds: A density functional theory and time-resolved resonance Raman studyen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0922-6168&volume=27&issue=45&spage=485&epage=501&date=2001&atitle=Substituent+effects+on+radical+cations+of+halogenated+biphenyl+compounds:++a+density+functional+theory+and+time-resolved+resonance+Raman+studyen_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1163/156856701104202138en_HK
dc.identifier.scopuseid_2-s2.0-0034830584en_HK
dc.identifier.hkuros73872en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0034830584&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume27en_HK
dc.identifier.issue4-5en_HK
dc.identifier.spage485en_HK
dc.identifier.epage501en_HK
dc.identifier.isiWOS:000170817200015-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridLee, CW=7410160954en_HK
dc.identifier.scopusauthoridPan, D=7202085030en_HK
dc.identifier.scopusauthoridShoute, LCT=6701331171en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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