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Article: Time-resolved resonance Raman spectroscopy and density functional study of 2-fluorenylnitrene and its dehydroazepine products

TitleTime-resolved resonance Raman spectroscopy and density functional study of 2-fluorenylnitrene and its dehydroazepine products
Authors
KeywordsArylnitrenes
Arylnitrenium ions
Density functional calculations
Raman spectroscopy
Issue Date2002
PublisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.wiley-vch.de/home/chemistry
Citation
Chemistry - A European Journal, 2002, v. 8 n. 9, p. 2163-2171 How to Cite?
AbstractWe report time-resolved resonance Raman spectra for 2-fluorenylnitrene and its dehydroazepine products acquired after photolysis of 2-fluorenylnitrene in acetonitrile. The experimental Raman band frequencies exhibit good agreement with the calculated vibrational frequencies from UBPW91/cc-PVDZ density functional calculations for the singlet and triplet states of the 2-fluorenylnitrene as well as BPW91/cc-PVDZ calculations for the two dehydroazepine ring-expansion product species. The decay of the 2-fluorenylnitrene Raman signal and the appearance of the dehydroazepine products suggest the presence of an intermediate species (probably an azirine) that does not absorb very much at the 416 nm probe wavelength used in the time-resolved resonance Raman experiments. Comparison of the singlet 2-fluorenylnitrene species with the singlet 2-fluorenylnitrenium ion species indicates that protonation of the nitrene to give the nitrenium ion leads to a significant enhancement of the cyclohexadienyl character of the phenyl rings without much change of the C-N bond length.
Persistent Identifierhttp://hdl.handle.net/10722/70294
ISSN
2015 Impact Factor: 5.771
2015 SCImago Journal Rankings: 2.323
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorOng, SYen_HK
dc.contributor.authorZhu, Pen_HK
dc.contributor.authorPoon, YFen_HK
dc.contributor.authorLeung, KHen_HK
dc.contributor.authorFang, WHen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:21:31Z-
dc.date.available2010-09-06T06:21:31Z-
dc.date.issued2002en_HK
dc.identifier.citationChemistry - A European Journal, 2002, v. 8 n. 9, p. 2163-2171en_HK
dc.identifier.issn0947-6539en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70294-
dc.description.abstractWe report time-resolved resonance Raman spectra for 2-fluorenylnitrene and its dehydroazepine products acquired after photolysis of 2-fluorenylnitrene in acetonitrile. The experimental Raman band frequencies exhibit good agreement with the calculated vibrational frequencies from UBPW91/cc-PVDZ density functional calculations for the singlet and triplet states of the 2-fluorenylnitrene as well as BPW91/cc-PVDZ calculations for the two dehydroazepine ring-expansion product species. The decay of the 2-fluorenylnitrene Raman signal and the appearance of the dehydroazepine products suggest the presence of an intermediate species (probably an azirine) that does not absorb very much at the 416 nm probe wavelength used in the time-resolved resonance Raman experiments. Comparison of the singlet 2-fluorenylnitrene species with the singlet 2-fluorenylnitrenium ion species indicates that protonation of the nitrene to give the nitrenium ion leads to a significant enhancement of the cyclohexadienyl character of the phenyl rings without much change of the C-N bond length.en_HK
dc.languageengen_HK
dc.publisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.wiley-vch.de/home/chemistryen_HK
dc.relation.ispartofChemistry - A European Journalen_HK
dc.subjectArylnitrenesen_HK
dc.subjectArylnitrenium ionsen_HK
dc.subjectDensity functional calculationsen_HK
dc.subjectRaman spectroscopyen_HK
dc.titleTime-resolved resonance Raman spectroscopy and density functional study of 2-fluorenylnitrene and its dehydroazepine productsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0947-6539&volume=8&issue=9&spage=2163&epage=2171&date=2002&atitle=Time-resolved+resonance+raman+spectroscopy+and+density+functional+study+of+2-fluorenylnitrene+and+its+dehydroazepine+productsen_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1002/1521-3765(20020503)8:9<2163::AID-CHEM2163>3.0.CO;2-Cen_HK
dc.identifier.pmid11981901-
dc.identifier.scopuseid_2-s2.0-0037012685en_HK
dc.identifier.hkuros73899en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0037012685&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume8en_HK
dc.identifier.issue9en_HK
dc.identifier.spage2163en_HK
dc.identifier.epage2171en_HK
dc.identifier.isiWOS:000175511000021-
dc.publisher.placeGermanyen_HK
dc.identifier.scopusauthoridOng, SY=7202336462en_HK
dc.identifier.scopusauthoridZhu, P=7202169049en_HK
dc.identifier.scopusauthoridPoon, YF=8376253500en_HK
dc.identifier.scopusauthoridLeung, KH=7401860609en_HK
dc.identifier.scopusauthoridFang, WH=7202236871en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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