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Article: Transient resonance Raman and density functional theory study of the 7-bromo-2-fluorenylnitrenium cation
Title | Transient resonance Raman and density functional theory study of the 7-bromo-2-fluorenylnitrenium cation |
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Authors | |
Keywords | 7-bromo-2-fluorenylnitrenium DFT Raman spectroscopy Singlet state Triplet state |
Issue Date | 2005 |
Publisher | V 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? |
Abstract | We 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 Identifier | http://hdl.handle.net/10722/69564 |
ISSN | 2023 Impact Factor: 2.8 2023 SCImago Journal Rankings: 0.476 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Chan, PY | en_HK |
dc.contributor.author | Zhu, P | en_HK |
dc.contributor.author | Phillips, DL | en_HK |
dc.date.accessioned | 2010-09-06T06:14:50Z | - |
dc.date.available | 2010-09-06T06:14:50Z | - |
dc.date.issued | 2005 | en_HK |
dc.identifier.citation | Research On Chemical Intermediates, 2005, v. 31 n. 1-3 SPEC. ISS., p. 73-84 | en_HK |
dc.identifier.issn | 0922-6168 | en_HK |
dc.identifier.uri | http://hdl.handle.net/10722/69564 | - |
dc.description.abstract | We 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.language | eng | en_HK |
dc.publisher | V S P. The Journal's web site is located at http://www.brill.nl/m_catalogue_sub6_id9762.htm | en_HK |
dc.relation.ispartof | Research on Chemical Intermediates | en_HK |
dc.subject | 7-bromo-2-fluorenylnitrenium | en_HK |
dc.subject | DFT | en_HK |
dc.subject | Raman spectroscopy | en_HK |
dc.subject | Singlet state | en_HK |
dc.subject | Triplet state | en_HK |
dc.title | Transient resonance Raman and density functional theory study of the 7-bromo-2-fluorenylnitrenium cation | en_HK |
dc.type | Article | en_HK |
dc.identifier.openurl | http://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+cation | en_HK |
dc.identifier.email | Phillips, DL:phillips@hku.hk | en_HK |
dc.identifier.authority | Phillips, DL=rp00770 | en_HK |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1163/1568567053146913 | en_HK |
dc.identifier.scopus | eid_2-s2.0-15744369430 | en_HK |
dc.identifier.hkuros | 99140 | en_HK |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-15744369430&selection=ref&src=s&origin=recordpage | en_HK |
dc.identifier.volume | 31 | en_HK |
dc.identifier.issue | 1-3 SPEC. ISS. | en_HK |
dc.identifier.spage | 73 | en_HK |
dc.identifier.epage | 84 | en_HK |
dc.identifier.isi | WOS:000227994800009 | - |
dc.publisher.place | Netherlands | en_HK |
dc.identifier.scopusauthorid | Chan, PY=7403497922 | en_HK |
dc.identifier.scopusauthorid | Zhu, P=7202169049 | en_HK |
dc.identifier.scopusauthorid | Phillips, DL=7404519365 | en_HK |
dc.identifier.citeulike | 102925 | - |
dc.identifier.issnl | 0922-6168 | - |