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

TitleTime-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Promazine
Authors
Issue Date1999
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 1999, v. 103 n. 34, p. 6851-6861 How to Cite?
AbstractWe present a resonance Raman spectrum of the radical cation of promazine. Density functional theory computations were used to find the structures, hyperfme coupling constants (hfcc's), spin densities, and vibrational frequencies for the ground electronic states of the neutral promazine molecule and its radical cation. Preliminary assignments for all of the observed Raman bands for the neutral promazine molecule and its radical cation are given. The density functional theory computed optimized structures show the S0 states of the neutral molecule (with a dihedral angle of 147.1°) and its radical cation (with a dihedral angle of 172.13°) are both nonplanar. The DFT-computed spin densities suggest the radical cation of promazine has significantly more spin density on nitrogen compared to sulfur, while the sulfur has a greater spin density than nitrogen in the radical cation of phenothiazine. The calculated HOMO and LUMO electron densities display noticeable differences in both the central ring and the side chain upon excitation. This appears consistent with the promazine radical cation experimental resonance Raman intensities.
Persistent Identifierhttp://hdl.handle.net/10722/70035
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorPan, Den_HK
dc.contributor.authorShoute, LCTen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:19:06Z-
dc.date.available2010-09-06T06:19:06Z-
dc.date.issued1999en_HK
dc.identifier.citationJournal Of Physical Chemistry A, 1999, v. 103 n. 34, p. 6851-6861en_HK
dc.identifier.issn1089-5639en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70035-
dc.description.abstractWe present a resonance Raman spectrum of the radical cation of promazine. Density functional theory computations were used to find the structures, hyperfme coupling constants (hfcc's), spin densities, and vibrational frequencies for the ground electronic states of the neutral promazine molecule and its radical cation. Preliminary assignments for all of the observed Raman bands for the neutral promazine molecule and its radical cation are given. The density functional theory computed optimized structures show the S0 states of the neutral molecule (with a dihedral angle of 147.1°) and its radical cation (with a dihedral angle of 172.13°) are both nonplanar. The DFT-computed spin densities suggest the radical cation of promazine has significantly more spin density on nitrogen compared to sulfur, while the sulfur has a greater spin density than nitrogen in the radical cation of phenothiazine. The calculated HOMO and LUMO electron densities display noticeable differences in both the central ring and the side chain upon excitation. This appears consistent with the promazine radical cation experimental resonance Raman intensities.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_HK
dc.relation.ispartofJournal of Physical Chemistry Aen_HK
dc.titleTime-Resolved Resonance Raman and Density Functional Study of the Radical Cation of Promazineen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1089-5639&volume=103&issue=34&spage=6851&epage=6861&date=1999&atitle=Time-resolved+resonance+raman+and+density+functional+study+of+the+radical+cation+of+promazineen_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp991342y-
dc.identifier.scopuseid_2-s2.0-0001035227en_HK
dc.identifier.hkuros50386en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0001035227&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume103en_HK
dc.identifier.issue34en_HK
dc.identifier.spage6851en_HK
dc.identifier.epage6861en_HK
dc.identifier.isiWOS:000082335400022-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridPan, D=7202085030en_HK
dc.identifier.scopusauthoridShoute, LCT=6701331171en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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