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Conference Paper: A density functional theory study of the reactions of dichlorocarbene and isodichloromethane with H2O

TitleA density functional theory study of the reactions of dichlorocarbene and isodichloromethane with H2O
Authors
KeywordsDensity functional theory
Dichlorocarbene
Isodichloromethane
OH insertion reaction
Water
Issue Date2004
PublisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/08927022.asp
Citation
Yangtze Conference on Fluids and Interfaces, Nanjing, China, 12-18 OCT 2002. In Molecular Simulation, 2004, v. 30 n. 2-3, p. 173-178 How to Cite?
AbstractA density functional theory investigation of the reactions of dichlorocarbene and isodichlorocarbene with H2O is reported. The reactions are found to be noticeably different for dichlorocarbene and isodichloromethane and can be attributed to their different structures and properties. The isodichloromethane species can react with H2O by both direct and indirect O-H insertion reactions with the indirect reaction having a much lower barrier to reaction than the direct reaction. However, the dichlorocarbene reacts with H2O predominantly via a direct OH insertion reaction that has a barrier to reaction noticeably lower than both of the isodichloromethane reactions.
Persistent Identifierhttp://hdl.handle.net/10722/69956
ISSN
2015 Impact Factor: 1.678
2015 SCImago Journal Rankings: 0.535
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorLi, YLen_HK
dc.contributor.authorZuo, Pen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:18:23Z-
dc.date.available2010-09-06T06:18:23Z-
dc.date.issued2004en_HK
dc.identifier.citationYangtze Conference on Fluids and Interfaces, Nanjing, China, 12-18 OCT 2002. In Molecular Simulation, 2004, v. 30 n. 2-3, p. 173-178en_HK
dc.identifier.issn0892-7022en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69956-
dc.description.abstractA density functional theory investigation of the reactions of dichlorocarbene and isodichlorocarbene with H2O is reported. The reactions are found to be noticeably different for dichlorocarbene and isodichloromethane and can be attributed to their different structures and properties. The isodichloromethane species can react with H2O by both direct and indirect O-H insertion reactions with the indirect reaction having a much lower barrier to reaction than the direct reaction. However, the dichlorocarbene reacts with H2O predominantly via a direct OH insertion reaction that has a barrier to reaction noticeably lower than both of the isodichloromethane reactions.en_HK
dc.languageengen_HK
dc.publisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/08927022.aspen_HK
dc.relation.ispartofMolecular Simulationen_HK
dc.subjectDensity functional theoryen_HK
dc.subjectDichlorocarbeneen_HK
dc.subjectIsodichloromethaneen_HK
dc.subjectOH insertion reactionen_HK
dc.subjectWateren_HK
dc.titleA density functional theory study of the reactions of dichlorocarbene and isodichloromethane with H2Oen_HK
dc.typeConference_Paperen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0892-7022&volume=30&issue=2-3&spage=173&epage=178&date=2004&atitle=A+density+functional+theory+study+of+the+reactions+of+dichlorocarbene+and+isodichloromethane+with+H2Oen_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1080/0892702031000152109en_HK
dc.identifier.scopuseid_2-s2.0-11144317838en_HK
dc.identifier.hkuros92365en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-11144317838&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume30en_HK
dc.identifier.issue2-3en_HK
dc.identifier.spage173en_HK
dc.identifier.epage178en_HK
dc.identifier.isiWOS:000187295800016-
dc.publisher.placeUnited Kingdomen_HK
dc.description.otherYangtze Conference on Fluids and Interfaces, Nanjing, China, 12-18 OCT 2002. In Molecular Simulation, 2004, v. 30 n. 2-3, p. 173-178-
dc.identifier.scopusauthoridLi, YL=27168456500en_HK
dc.identifier.scopusauthoridZuo, P=35068878800en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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