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Article: PH- and wavelength-dependent photodecarboxylation of ketoprofen

TitlePH- and wavelength-dependent photodecarboxylation of ketoprofen
Authors
Issue Date2011
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/orlef7/index.html
Citation
Organic Letters, 2011, v. 13 n. 20, p. 5472-5475 How to Cite?
AbstractThe pH- and wavelength-dependent pathways for the photodecarboxylation of ketoprofen (KP) were mapped by CASSCF/CASPT2 computations. The decarboxylation of the basic form (KP -) was found to start from a long-distance charge transfer (CT) excited state when populated by photoexcitation at 330 nm. A short-distance CT excited state populated with photoexcitation at λ < 260 nm appears to be responsible for the decarboxylation of the acidic form (KP). The H 2O molecules function as a bridge to assist proton transfer in the reactions examined here. © 2011 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/159296
ISSN
2015 Impact Factor: 6.732
2015 SCImago Journal Rankings: 3.187
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorXu, Yen_HK
dc.contributor.authorChen, Xen_HK
dc.contributor.authorFang, WHen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2012-08-16T05:48:28Z-
dc.date.available2012-08-16T05:48:28Z-
dc.date.issued2011en_HK
dc.identifier.citationOrganic Letters, 2011, v. 13 n. 20, p. 5472-5475en_HK
dc.identifier.issn1523-7060en_HK
dc.identifier.urihttp://hdl.handle.net/10722/159296-
dc.description.abstractThe pH- and wavelength-dependent pathways for the photodecarboxylation of ketoprofen (KP) were mapped by CASSCF/CASPT2 computations. The decarboxylation of the basic form (KP -) was found to start from a long-distance charge transfer (CT) excited state when populated by photoexcitation at 330 nm. A short-distance CT excited state populated with photoexcitation at λ < 260 nm appears to be responsible for the decarboxylation of the acidic form (KP). The H 2O molecules function as a bridge to assist proton transfer in the reactions examined here. © 2011 American Chemical Society.en_HK
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/orlef7/index.htmlen_HK
dc.relation.ispartofOrganic Lettersen_HK
dc.subject.meshAnti-Inflammatory Agents, Non-Steroidal - chemistryen_HK
dc.subject.meshHydrogen-Ion Concentrationen_HK
dc.subject.meshKetoprofen - chemistryen_HK
dc.subject.meshMolecular Structureen_HK
dc.subject.meshPhotochemical Processesen_HK
dc.titlePH- and wavelength-dependent photodecarboxylation of ketoprofenen_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/ol202182ken_HK
dc.identifier.pmid21936485-
dc.identifier.scopuseid_2-s2.0-80054714093en_HK
dc.identifier.hkuros203402en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-80054714093&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume13en_HK
dc.identifier.issue20en_HK
dc.identifier.spage5472en_HK
dc.identifier.epage5475en_HK
dc.identifier.isiWOS:000295817100016-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridXu, Y=53664946800en_HK
dc.identifier.scopusauthoridChen, X=35781706600en_HK
dc.identifier.scopusauthoridFang, WH=7202236871en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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