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Article: Excited states of 4-aminobenzonitrile (ABN) and 4-dimethylaminobenzonitrile (DMABN): Time-resolved resonance Raman, transient absorption, fluorescence, and ab initio calculations

TitleExcited states of 4-aminobenzonitrile (ABN) and 4-dimethylaminobenzonitrile (DMABN): Time-resolved resonance Raman, transient absorption, fluorescence, and ab initio calculations
Authors
Issue Date2002
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2002, v. 106 n. 14, p. 3294-3305 How to Cite?
AbstractStructures of the locally excited (LE) states of 4-aminobenzonitrile (ABN) and 4-dimethylaminobenzonitrile (DMABN) have been studied by picosecond time-resolved resonance Raman and transient absorption spectroscopy. Contrary to reported time-resolved infrared experiments, our time-resolved resonance Raman spectra show characteristic frequency shifts of several modes from their ground-state values. Combined with ab initio geometric and vibrational analysis of the ground and LE states, our results indicate a similar planar structure for the LE states of both ABN and DMABN. In the LE state, the pyramidal conformation of the ground state flattens along the inversion coordinate, the phenyl ring expands, and the ph-N bond shortens. Partial charge transfer in the LE state, mainly from the amino nitrogen lone pair orbital to the ring π* orbital, is indicated by the observation of a frequency downshift of the ring CC stretching mode and an ∼30 cm -1 downshift of the C≡N stretching mode. This is supported by calculated changes of electron distribution in molecular orbitals upon excitation.
Persistent Identifierhttp://hdl.handle.net/10722/167748
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorMa, Cen_US
dc.contributor.authorKwok, WMen_US
dc.contributor.authorMatousek, Pen_US
dc.contributor.authorParker, AWen_US
dc.contributor.authorPhillips, Den_US
dc.contributor.authorToner, WTen_US
dc.contributor.authorTowrie, Men_US
dc.date.accessioned2012-10-08T03:10:58Z-
dc.date.available2012-10-08T03:10:58Z-
dc.date.issued2002en_US
dc.identifier.citationJournal Of Physical Chemistry A, 2002, v. 106 n. 14, p. 3294-3305en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/10722/167748-
dc.description.abstractStructures of the locally excited (LE) states of 4-aminobenzonitrile (ABN) and 4-dimethylaminobenzonitrile (DMABN) have been studied by picosecond time-resolved resonance Raman and transient absorption spectroscopy. Contrary to reported time-resolved infrared experiments, our time-resolved resonance Raman spectra show characteristic frequency shifts of several modes from their ground-state values. Combined with ab initio geometric and vibrational analysis of the ground and LE states, our results indicate a similar planar structure for the LE states of both ABN and DMABN. In the LE state, the pyramidal conformation of the ground state flattens along the inversion coordinate, the phenyl ring expands, and the ph-N bond shortens. Partial charge transfer in the LE state, mainly from the amino nitrogen lone pair orbital to the ring π* orbital, is indicated by the observation of a frequency downshift of the ring CC stretching mode and an ∼30 cm -1 downshift of the C≡N stretching mode. This is supported by calculated changes of electron distribution in molecular orbitals upon excitation.en_US
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.titleExcited states of 4-aminobenzonitrile (ABN) and 4-dimethylaminobenzonitrile (DMABN): Time-resolved resonance Raman, transient absorption, fluorescence, and ab initio calculationsen_US
dc.typeArticleen_US
dc.identifier.emailMa, C:macs@hkucc.hku.hken_US
dc.identifier.authorityMa, C=rp00758en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1021/jp012765een_US
dc.identifier.scopuseid_2-s2.0-0037061934en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0037061934&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume106en_US
dc.identifier.issue14en_US
dc.identifier.spage3294en_US
dc.identifier.epage3305en_US
dc.identifier.isiWOS:000175021900007-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridMa, C=7402924979en_US
dc.identifier.scopusauthoridKwok, WM=7103129332en_US
dc.identifier.scopusauthoridMatousek, P=7005659005en_US
dc.identifier.scopusauthoridParker, AW=7403267977en_US
dc.identifier.scopusauthoridPhillips, D=22998496000en_US
dc.identifier.scopusauthoridToner, WT=6701364578en_US
dc.identifier.scopusauthoridTowrie, M=7004415080en_US

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