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Conference Paper: Ab initio investigation of the O-H insertion reactions of CH2X-X (X = Cl, Br, I) isopolyhalomethanes with water

TitleAb initio investigation of the O-H insertion reactions of CH2X-X (X = Cl, Br, I) isopolyhalomethanes with water
Authors
Li, YLZhao, CGuan, XPhillips, DL
KeywordsAb Initio
Isopolyhalomethanes
O-H Insertion
Substituent Effect
Issue Date2005
PublisherV S P. The Journal's web site is located at http://www.brill.nl/m_catalogue_sub6_id9762.htm
Citation
Research On Chemical Intermediates, 2005, v. 31 n. 7-8, p. 557-565 How to Cite?
DOI: http://dx.doi.org/10.1163/1568567054909104
AbstractHere, we report ab initio calculations for the O-H insertion reactions of CH2X-X (X = Cl, Br, I) with H2O and examine substituent effects for changing the halogen atom. As Cl changes to Br and then I, the O-H insertion reactions lead to an HX acid leaving group and range from about 2.3 kcal/mol for X = Cl to about 16.3 kcal/mol for X = I. We compare the trends as the halogen atom varies from Cl to Br and I in the O-H insertion reactions of CH2X-X with H2O to the cyclopropanation reactions of CH2X-X with ethylene. We very briefly discuss possible implications for phase-dependent photochemistry of polyhalomethanes in the atmosphere. © VSP 2005.
Persistent Identifierhttp://hdl.handle.net/10722/168827
ISSN
0922-6168
2023 Impact Factor: 2.8
2023 SCImago Journal Rankings: 0.476
ISI Accession Number ID
WOS:000232142800002
References
References in Scopus

 

DC FieldValueLanguage
dc.contributor.authorLi, YLen_US
dc.contributor.authorZhao, Cen_US
dc.contributor.authorGuan, Xen_US
dc.contributor.authorPhillips, DLen_US
dc.date.accessioned2012-10-08T03:34:44Z-
dc.date.available2012-10-08T03:34:44Z-
dc.date.issued2005en_US
dc.identifier.citationResearch On Chemical Intermediates, 2005, v. 31 n. 7-8, p. 557-565en_US
dc.identifier.issn0922-6168en_US
dc.identifier.urihttp://hdl.handle.net/10722/168827-
dc.description.abstractHere, we report ab initio calculations for the O-H insertion reactions of CH2X-X (X = Cl, Br, I) with H2O and examine substituent effects for changing the halogen atom. As Cl changes to Br and then I, the O-H insertion reactions lead to an HX acid leaving group and range from about 2.3 kcal/mol for X = Cl to about 16.3 kcal/mol for X = I. We compare the trends as the halogen atom varies from Cl to Br and I in the O-H insertion reactions of CH2X-X with H2O to the cyclopropanation reactions of CH2X-X with ethylene. We very briefly discuss possible implications for phase-dependent photochemistry of polyhalomethanes in the atmosphere. © VSP 2005.en_US
dc.languageengen_US
dc.publisherV S P. The Journal's web site is located at http://www.brill.nl/m_catalogue_sub6_id9762.htmen_US
dc.relation.ispartofResearch on Chemical Intermediatesen_US
dc.subjectAb Initioen_US
dc.subjectIsopolyhalomethanesen_US
dc.subjectO-H Insertionen_US
dc.subjectSubstituent Effecten_US
dc.titleAb initio investigation of the O-H insertion reactions of CH2X-X (X = Cl, Br, I) isopolyhalomethanes with wateren_US
dc.typeConference_Paperen_US
dc.identifier.emailPhillips, DL:phillips@hku.hken_US
dc.identifier.authorityPhillips, DL=rp00770en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1163/1568567054909104en_US
dc.identifier.scopuseid_2-s2.0-25444514791en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-25444514791&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume31en_US
dc.identifier.issue7-8en_US
dc.identifier.spage557en_US
dc.identifier.epage565en_US
dc.identifier.isiWOS:000232142800002-
dc.publisher.placeNetherlandsen_US
dc.identifier.scopusauthoridLi, YL=27168456500en_US
dc.identifier.scopusauthoridZhao, C=7403563836en_US
dc.identifier.scopusauthoridGuan, X=8313149700en_US
dc.identifier.scopusauthoridPhillips, DL=7404519365en_US
dc.identifier.citeulike324109-
dc.identifier.issnl0922-6168-

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