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Article: Theoretical studies on the metathesis processes, [Tp(PH3)MR(η2-H-CH3)] → [Tp(PH3)M(CH3)(η2-H-R)] (M = Fe, Ru, and Os; R = H and CH3)

TitleTheoretical studies on the metathesis processes, [Tp(PH3)MR(η2-H-CH3)] → [Tp(PH3)M(CH3)(η2-H-R)] (M = Fe, Ru, and Os; R = H and CH3)
Authors
KeywordsC-H Activation
Dft Calculations
Metathesis
Reaction Mechanisms
Issue Date2003
PublisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.wiley-vch.de/home/chemistry
Citation
Chemistry - A European Journal, 2003, v. 9 n. 12, p. 2775-2782 How to Cite?
AbstractTheoretical calculations on the metathesis process, [Tp(PH3)MR(η2-H-CH3)] → [Tp(PH3)M(CH3)(η2-H-R)] (M = Fe, Ru, and Os; R = H and CH3), have been systematically carried out to study their detailed reaction mechanisms. Other than the one-step mechanism via a four-center transition state and the two-step mechanism through an oxidative addition/reductive elimination pathway, a new one-step mechanism, with a transition state formed under oxidative addition, has been found. Based on the intrinsic reaction coordinate calculations, we found that the trajectories of the transferring hydrogen atom in the metathesis processes studied are similar to each other regardless of the nature of reaction mechanisms.
Persistent Identifierhttp://hdl.handle.net/10722/167806
ISSN
2015 Impact Factor: 5.771
2015 SCImago Journal Rankings: 2.323
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorLam, WHen_US
dc.contributor.authorJia, Gen_US
dc.contributor.authorLin, Zen_US
dc.contributor.authorLau, CPen_US
dc.contributor.authorEisenstein, Oen_US
dc.date.accessioned2012-10-08T03:11:52Z-
dc.date.available2012-10-08T03:11:52Z-
dc.date.issued2003en_US
dc.identifier.citationChemistry - A European Journal, 2003, v. 9 n. 12, p. 2775-2782en_US
dc.identifier.issn0947-6539en_US
dc.identifier.urihttp://hdl.handle.net/10722/167806-
dc.description.abstractTheoretical calculations on the metathesis process, [Tp(PH3)MR(η2-H-CH3)] → [Tp(PH3)M(CH3)(η2-H-R)] (M = Fe, Ru, and Os; R = H and CH3), have been systematically carried out to study their detailed reaction mechanisms. Other than the one-step mechanism via a four-center transition state and the two-step mechanism through an oxidative addition/reductive elimination pathway, a new one-step mechanism, with a transition state formed under oxidative addition, has been found. Based on the intrinsic reaction coordinate calculations, we found that the trajectories of the transferring hydrogen atom in the metathesis processes studied are similar to each other regardless of the nature of reaction mechanisms.en_US
dc.languageengen_US
dc.publisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.wiley-vch.de/home/chemistryen_US
dc.relation.ispartofChemistry - A European Journalen_US
dc.subjectC-H Activationen_US
dc.subjectDft Calculationsen_US
dc.subjectMetathesisen_US
dc.subjectReaction Mechanismsen_US
dc.titleTheoretical studies on the metathesis processes, [Tp(PH3)MR(η2-H-CH3)] → [Tp(PH3)M(CH3)(η2-H-R)] (M = Fe, Ru, and Os; R = H and CH3)en_US
dc.typeArticleen_US
dc.identifier.emailLam, WH:chsue@hku.hken_US
dc.identifier.authorityLam, WH=rp00719en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1002/chem.200204570en_US
dc.identifier.pmid12866541-
dc.identifier.scopuseid_2-s2.0-0038790050en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0038790050&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume9en_US
dc.identifier.issue12en_US
dc.identifier.spage2775en_US
dc.identifier.epage2782en_US
dc.identifier.isiWOS:000183712300012-
dc.publisher.placeGermanyen_US
dc.identifier.scopusauthoridLam, WH=26642862800en_US
dc.identifier.scopusauthoridJia, G=7103360705en_US
dc.identifier.scopusauthoridLin, Z=7404230177en_US
dc.identifier.scopusauthoridLau, CP=7401968356en_US
dc.identifier.scopusauthoridEisenstein, O=7005543321en_US

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