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Article: Raman and Density Functional Study of the S0 State of Phenothiazine and the Radical Cation of Phenothiazine

TitleRaman and Density Functional Study of the S0 State of Phenothiazine and the Radical Cation of Phenothiazine
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. 24, p. 4737-4743 How to Cite?
AbstractRaman spectra of phenothiazine and its radical cation were obtained. Hartree-Fock (HF) and density functional theory (DFT) ab initio calculations were performed to find optimized structures and computed vibrational frequencies. The ab initio structures are compared to previously reported X-ray diffraction experimental results, and the vibrational frequencies are compared to Raman spectra given here as well as previously reported Raman spectra. We have made vibrational assignments for the observed Raman bands, based on the computed potential energy distribution (FED) and isotopic shifts. Our results indicate that the neutral phenothiazine molecule has a nonplanar structure with ∼153° dihedral angle and the radical cation has a planar (or near planar) structure with ∼180° dihedral angle.
Persistent Identifierhttp://hdl.handle.net/10722/69457
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.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:13:50Z-
dc.date.available2010-09-06T06:13:50Z-
dc.date.issued1999en_HK
dc.identifier.citationJournal Of Physical Chemistry A, 1999, v. 103 n. 24, p. 4737-4743en_HK
dc.identifier.issn1089-5639en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69457-
dc.description.abstractRaman spectra of phenothiazine and its radical cation were obtained. Hartree-Fock (HF) and density functional theory (DFT) ab initio calculations were performed to find optimized structures and computed vibrational frequencies. The ab initio structures are compared to previously reported X-ray diffraction experimental results, and the vibrational frequencies are compared to Raman spectra given here as well as previously reported Raman spectra. We have made vibrational assignments for the observed Raman bands, based on the computed potential energy distribution (FED) and isotopic shifts. Our results indicate that the neutral phenothiazine molecule has a nonplanar structure with ∼153° dihedral angle and the radical cation has a planar (or near planar) structure with ∼180° dihedral angle.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.titleRaman and Density Functional Study of the S0 State of Phenothiazine and the Radical Cation of Phenothiazineen_HK
dc.typeArticleen_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/jp990399h-
dc.identifier.scopuseid_2-s2.0-0000524188en_HK
dc.identifier.hkuros43821en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0000524188&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume103en_HK
dc.identifier.issue24en_HK
dc.identifier.spage4737en_HK
dc.identifier.epage4743en_HK
dc.identifier.isiWOS:000081152600021-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridPan, D=7202085030en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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