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Article: Time-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Chlorpromazine

TitleTime-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Chlorpromazine
Authors
Issue Date2000
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2000, v. 104 n. 18, p. 4140-4148 How to Cite?
AbstractWe have obtained a resonance Raman spectrum of the radical cation of promazine. We have also carried out density functional theory calculations to find the structures, hyperfme coupling constants (hfcc's), spin densities, and vibrational frequencies for the ground electronic states of the neutral chlorpromazine molecule and its radical cation. Preliminary vibrational assignments were made for all of the observed bands in the resonance Raman spectrum of the radical cation of chlorpromazine and in the FT-Raman spectrum of the neutral chlorpromazine molecule. Our results indicate that the radical cation of chlorpromazine has a nonplanar structure similar to that of the radical cation of promazine. However, the chlorine atom at the 2 position in chlorpromazine appears to noticeably change the hfcc's and spin densities of the radical cation compared to the radical cation of promazine. This is possibly due to conjugation and/or through-bond interactions of the chlorine atom with the central-ring heterocycle.
Persistent Identifierhttp://hdl.handle.net/10722/167344
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorPan, Den_US
dc.contributor.authorShoute, LCTen_US
dc.contributor.authorPhillips, DLen_US
dc.date.accessioned2012-10-08T03:05:52Z-
dc.date.available2012-10-08T03:05:52Z-
dc.date.issued2000en_US
dc.identifier.citationJournal Of Physical Chemistry A, 2000, v. 104 n. 18, p. 4140-4148en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/10722/167344-
dc.description.abstractWe have obtained a resonance Raman spectrum of the radical cation of promazine. We have also carried out density functional theory calculations to find the structures, hyperfme coupling constants (hfcc's), spin densities, and vibrational frequencies for the ground electronic states of the neutral chlorpromazine molecule and its radical cation. Preliminary vibrational assignments were made for all of the observed bands in the resonance Raman spectrum of the radical cation of chlorpromazine and in the FT-Raman spectrum of the neutral chlorpromazine molecule. Our results indicate that the radical cation of chlorpromazine has a nonplanar structure similar to that of the radical cation of promazine. However, the chlorine atom at the 2 position in chlorpromazine appears to noticeably change the hfcc's and spin densities of the radical cation compared to the radical cation of promazine. This is possibly due to conjugation and/or through-bond interactions of the chlorine atom with the central-ring heterocycle.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.titleTime-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Chlorpromazineen_US
dc.typeArticleen_US
dc.identifier.emailPhillips, DL:phillips@hku.hken_US
dc.identifier.authorityPhillips, DL=rp00770en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1021/jp992196z-
dc.identifier.scopuseid_2-s2.0-0001423491en_US
dc.identifier.hkuros51193-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0001423491&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume104en_US
dc.identifier.issue18en_US
dc.identifier.spage4140en_US
dc.identifier.epage4148en_US
dc.identifier.isiWOS:000087003100003-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridPan, D=7202085030en_US
dc.identifier.scopusauthoridShoute, LCT=6701331171en_US
dc.identifier.scopusauthoridPhillips, DL=7404519365en_US

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