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Article: A density functional theory study of the cyclization and ring opening reactions of selected 2,2-diphenyl-cyclopropyl radicals

TitleA density functional theory study of the cyclization and ring opening reactions of selected 2,2-diphenyl-cyclopropyl radicals
Authors
KeywordsDensity functional theory
Free energy barrier
Radical cyclization
Ring opening
Spin densities
Issue Date2007
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/theochem
Citation
Journal Of Molecular Structure: Theochem, 2007, v. 811 n. 1-3, p. 135-140 How to Cite?
AbstractCyclization and ring opening reactions of selected 2,2-diphenyl-cyclopropyl radicals were studied using density functional theory (DFT) calculations at the UB3LYP/6-31G* level of theory. The free energy barrier of the cyclization reactions A, B, C, and D (see Scheme 1) were computed to be 7.3, 6.4, 9.3, and 7.6 kcal/mol, respectively. While for the cyclization reaction E (see Scheme 1), the energy barrier was reduced dramatically to 1.4 kcal/mol. For the ring opening reactions, the free energy barriers were computed to be 2.9, 3.0, 2.8, 2.7 and 1.0 kcal/mol, respectively. The free energy barriers of the cyclization were correlated well with both the corresponding spin densities changes and the structural changes between the corresponding radical reactants and transition states. The rate constants calculated were in reasonably good agreement with experimental data where available. © 2007 Elsevier B.V. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/69099
ISSN
2012 Impact Factor: 1.371
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorGuan, Xen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:10:33Z-
dc.date.available2010-09-06T06:10:33Z-
dc.date.issued2007en_HK
dc.identifier.citationJournal Of Molecular Structure: Theochem, 2007, v. 811 n. 1-3, p. 135-140en_HK
dc.identifier.issn0166-1280en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69099-
dc.description.abstractCyclization and ring opening reactions of selected 2,2-diphenyl-cyclopropyl radicals were studied using density functional theory (DFT) calculations at the UB3LYP/6-31G* level of theory. The free energy barrier of the cyclization reactions A, B, C, and D (see Scheme 1) were computed to be 7.3, 6.4, 9.3, and 7.6 kcal/mol, respectively. While for the cyclization reaction E (see Scheme 1), the energy barrier was reduced dramatically to 1.4 kcal/mol. For the ring opening reactions, the free energy barriers were computed to be 2.9, 3.0, 2.8, 2.7 and 1.0 kcal/mol, respectively. The free energy barriers of the cyclization were correlated well with both the corresponding spin densities changes and the structural changes between the corresponding radical reactants and transition states. The rate constants calculated were in reasonably good agreement with experimental data where available. © 2007 Elsevier B.V. All rights reserved.en_HK
dc.languageengen_HK
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/theochemen_HK
dc.relation.ispartofJournal of Molecular Structure: THEOCHEMen_HK
dc.rightsJournal of Molecular Structure: Theochem . Copyright © Elsevier BV.en_HK
dc.subjectDensity functional theoryen_HK
dc.subjectFree energy barrieren_HK
dc.subjectRadical cyclizationen_HK
dc.subjectRing openingen_HK
dc.subjectSpin densitiesen_HK
dc.titleA density functional theory study of the cyclization and ring opening reactions of selected 2,2-diphenyl-cyclopropyl radicalsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0166-1280&volume=811&spage=135&epage=140&date=2007&atitle=a+density+functional+theory+study+of+the+cyclization+and+ring+opening+reactions+of+selected+2,2-diphenyl-cyclopropyl+radicals+en_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.theochem.2007.02.039en_HK
dc.identifier.scopuseid_2-s2.0-34248200494en_HK
dc.identifier.hkuros133768en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-34248200494&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume811en_HK
dc.identifier.issue1-3en_HK
dc.identifier.spage135en_HK
dc.identifier.epage140en_HK
dc.identifier.isiWOS:000247053500016-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridGuan, X=8313149700en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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