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Article: Density functional theory and time-resolved resonance raman investigation of the photocyclization of 2-pyridyl phenyl ketone in acid solution

TitleDensity functional theory and time-resolved resonance raman investigation of the photocyclization of 2-pyridyl phenyl ketone in acid solution
Authors
Issue Date2009
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2009, v. 113 n. 10, p. 1999-2003 How to Cite?
AbstractDensity functional theory computations and nanosecond time-resolved resonance Raman (ns-TR 3) spectroscopy experiments were done to study the photocyclization of 2-pyridyl phenyl ketone in acid solution. The most probable cyclization pathway was assigned to the reaction RX1, which had the lowest free-energy barrier. The factors that determine the free-energy barriers among the different reactions examined were discussed. Solvent effects on these reactions were also explored by calculations that included a polarizable continuum model for the bulk solvent effect. © 2009 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/58447
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
Funding AgencyGrant Number
Research Grants Council of Hong KongHKU-7039/07P
Croucher Foundation2006-07
University of Hong Kong2006
Funding Information:

This research has been supported by grants from the Research Grants Council of Hong Kong (HKU-7039/07P) to D.L.P. D.L.P. thanks the Croucher Foundation for the award of a Croucher Foundation Senior Research Fellowship (2006-07) and the University of Hong Kong for an Outstanding Researcher Award (2006).

References

 

DC FieldValueLanguage
dc.contributor.authorGuan, Xen_HK
dc.contributor.authorDu, Yen_HK
dc.contributor.authorXue, Jen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-05-31T03:30:28Z-
dc.date.available2010-05-31T03:30:28Z-
dc.date.issued2009en_HK
dc.identifier.citationJournal Of Physical Chemistry A, 2009, v. 113 n. 10, p. 1999-2003en_HK
dc.identifier.issn1089-5639en_HK
dc.identifier.urihttp://hdl.handle.net/10722/58447-
dc.description.abstractDensity functional theory computations and nanosecond time-resolved resonance Raman (ns-TR 3) spectroscopy experiments were done to study the photocyclization of 2-pyridyl phenyl ketone in acid solution. The most probable cyclization pathway was assigned to the reaction RX1, which had the lowest free-energy barrier. The factors that determine the free-energy barriers among the different reactions examined were discussed. Solvent effects on these reactions were also explored by calculations that included a polarizable continuum model for the bulk solvent effect. © 2009 American Chemical Society.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.titleDensity functional theory and time-resolved resonance raman investigation of the photocyclization of 2-pyridyl phenyl ketone in acid solutionen_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/jp808532nen_HK
dc.identifier.scopuseid_2-s2.0-63849298904en_HK
dc.identifier.hkuros160818en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-63849298904&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume113en_HK
dc.identifier.issue10en_HK
dc.identifier.spage1999en_HK
dc.identifier.epage2003en_HK
dc.identifier.isiWOS:000263974800015-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridGuan, X=8313149700en_HK
dc.identifier.scopusauthoridDu, Y=35310175500en_HK
dc.identifier.scopusauthoridXue, J=23007272500en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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