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Article: Transient resonance Raman and density functional theory study of the 7-bromo-2-fluorenylnitrenium cation

TitleTransient resonance Raman and density functional theory study of the 7-bromo-2-fluorenylnitrenium cation
Authors
Keywords7-bromo-2-fluorenylnitrenium
DFT
Raman spectroscopy
Singlet state
Triplet state
Issue Date2005
PublisherV S P. The Journal's web site is located at http://www.brill.nl/m_catalogue_sub6_id9762.htm
Citation
Research On Chemical Intermediates, 2005, v. 31 n. 1-3 SPEC. ISS., p. 73-84 How to Cite?
AbstractWe report the first transient resonance Raman spectra for a halogen-substituted arylnitrenium ion, the 7-bromo-2-fluorenylnitrenium ion, The Raman band vibrational frequencies were found to be in good agreement with those predicted from density functional theory calculations for the singlet state of the 7-bromo-2-fluorenylnitrenium ion but not very well for the triplet state, particularly for the diagnostic 1530 cm-1 to 1650 cm -1 aromatic C=C stretch modes. This and the predicted 23.7 kcal/mol singlet-triplet energy gap with the singlet state being more stable indicates the transient resonance Raman spectra are due mainly to the singlet 7-bromo-2-fluorenylnitrenium ion. Comparison of the structures and properties of the 7-bromo-2-fluorenylnitrenium ion to the closely related 2-fluorenylnitrenium ion previously studied shows the 7-bromo substituent does not significantly perturb the iminocyclohexadienyl character of the 2-fluorenyl moiety and the structure of the first phenyl ring. However, the 7-bromo substituent does noticeably influence the structure of the second phenyl ring to which it is attached and also the normal mode character of a number of lower frequency modes with relatively delocalized character. © VSP 2005.
Persistent Identifierhttp://hdl.handle.net/10722/69564
ISSN
2015 Impact Factor: 1.833
2015 SCImago Journal Rankings: 0.318
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorChan, PYen_HK
dc.contributor.authorZhu, Pen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:14:50Z-
dc.date.available2010-09-06T06:14:50Z-
dc.date.issued2005en_HK
dc.identifier.citationResearch On Chemical Intermediates, 2005, v. 31 n. 1-3 SPEC. ISS., p. 73-84en_HK
dc.identifier.issn0922-6168en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69564-
dc.description.abstractWe report the first transient resonance Raman spectra for a halogen-substituted arylnitrenium ion, the 7-bromo-2-fluorenylnitrenium ion, The Raman band vibrational frequencies were found to be in good agreement with those predicted from density functional theory calculations for the singlet state of the 7-bromo-2-fluorenylnitrenium ion but not very well for the triplet state, particularly for the diagnostic 1530 cm-1 to 1650 cm -1 aromatic C=C stretch modes. This and the predicted 23.7 kcal/mol singlet-triplet energy gap with the singlet state being more stable indicates the transient resonance Raman spectra are due mainly to the singlet 7-bromo-2-fluorenylnitrenium ion. Comparison of the structures and properties of the 7-bromo-2-fluorenylnitrenium ion to the closely related 2-fluorenylnitrenium ion previously studied shows the 7-bromo substituent does not significantly perturb the iminocyclohexadienyl character of the 2-fluorenyl moiety and the structure of the first phenyl ring. However, the 7-bromo substituent does noticeably influence the structure of the second phenyl ring to which it is attached and also the normal mode character of a number of lower frequency modes with relatively delocalized character. © VSP 2005.en_HK
dc.languageengen_HK
dc.publisherV S P. 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.subject7-bromo-2-fluorenylnitreniumen_HK
dc.subjectDFTen_HK
dc.subjectRaman spectroscopyen_HK
dc.subjectSinglet stateen_HK
dc.subjectTriplet stateen_HK
dc.titleTransient resonance Raman and density functional theory study of the 7-bromo-2-fluorenylnitrenium cationen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0922-6168&volume=31&issue=1-3&spage=73&epage=84&date=2005&atitle=Transient+resonance+raman+and+density+functional+theory+study+of+the+7-bromo-2-fluorenylnitrenium+cationen_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1163/1568567053146913en_HK
dc.identifier.scopuseid_2-s2.0-15744369430en_HK
dc.identifier.hkuros99140en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-15744369430&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume31en_HK
dc.identifier.issue1-3 SPEC. ISS.en_HK
dc.identifier.spage73en_HK
dc.identifier.epage84en_HK
dc.identifier.isiWOS:000227994800009-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridChan, PY=7403497922en_HK
dc.identifier.scopusauthoridZhu, P=7202169049en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK
dc.identifier.citeulike102925-

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