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Article: Density functional theory investigation of the reactions of CH2Br-I, CH2I-Br, CH2Cl-I, and CH2I-Cl isopolyhalomethanes with ethylene

TitleDensity functional theory investigation of the reactions of CH2Br-I, CH2I-Br, CH2Cl-I, and CH2I-Cl isopolyhalomethanes with ethylene
Authors
Issue Date2002
PublisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccp
Citation
Physical Chemistry Chemical Physics, 2002, v. 4 n. 20, p. 5059-5065 How to Cite?
AbstractWe report density functional theory calculations that examine the chemical reactivity of the iso-CH 2X-I and iso-CH 2I-X (where X = Br or Cl) species with ethylene and their isomerization reactions. The carbenoid properties and isomerization reactions of these CH 2X-Y species were compared to those found previously for the CH 2X-X species (where X = I, Br or Cl). The chemical reactivity of the iso-CH 2X-I and iso-CH 2I-X species varies with the electronegativity of the X atom and the position of the X atom in the carbon-halogen-halogen moiety. In addition, the C-X-I or C-I-X bond angles and I-X bond lengths (which vary more than in the iso-CH 2X-X species) also appear to influence the chemical reactivity of the iso-CH 2X-I and iso-CH 2I-X species. We briefly discuss the properties of these cyclopropanation and isomerization reactions and likely consequences for using different isopolyhalomethanes and other species as methylene transfer agents.
Persistent Identifierhttp://hdl.handle.net/10722/167755
ISSN
2015 Impact Factor: 4.449
2015 SCImago Journal Rankings: 1.836
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWang, Den_US
dc.contributor.authorPhillips, DLen_US
dc.contributor.authorFang, WHen_US
dc.date.accessioned2012-10-08T03:11:03Z-
dc.date.available2012-10-08T03:11:03Z-
dc.date.issued2002en_US
dc.identifier.citationPhysical Chemistry Chemical Physics, 2002, v. 4 n. 20, p. 5059-5065en_US
dc.identifier.issn1463-9076en_US
dc.identifier.urihttp://hdl.handle.net/10722/167755-
dc.description.abstractWe report density functional theory calculations that examine the chemical reactivity of the iso-CH 2X-I and iso-CH 2I-X (where X = Br or Cl) species with ethylene and their isomerization reactions. The carbenoid properties and isomerization reactions of these CH 2X-Y species were compared to those found previously for the CH 2X-X species (where X = I, Br or Cl). The chemical reactivity of the iso-CH 2X-I and iso-CH 2I-X species varies with the electronegativity of the X atom and the position of the X atom in the carbon-halogen-halogen moiety. In addition, the C-X-I or C-I-X bond angles and I-X bond lengths (which vary more than in the iso-CH 2X-X species) also appear to influence the chemical reactivity of the iso-CH 2X-I and iso-CH 2I-X species. We briefly discuss the properties of these cyclopropanation and isomerization reactions and likely consequences for using different isopolyhalomethanes and other species as methylene transfer agents.en_US
dc.languageengen_US
dc.publisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccpen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.titleDensity functional theory investigation of the reactions of CH2Br-I, CH2I-Br, CH2Cl-I, and CH2I-Cl isopolyhalomethanes with ethyleneen_US
dc.typeArticleen_US
dc.identifier.emailPhillips, DL:phillips@hku.hken_US
dc.identifier.authorityPhillips, DL=rp00770en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1039/b204898cen_US
dc.identifier.scopuseid_2-s2.0-0037107546en_US
dc.identifier.hkuros77166-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0037107546&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume4en_US
dc.identifier.issue20en_US
dc.identifier.spage5059en_US
dc.identifier.epage5065en_US
dc.identifier.isiWOS:000178767800030-
dc.publisher.placeUnited Kingdomen_US
dc.identifier.scopusauthoridWang, D=7407071795en_US
dc.identifier.scopusauthoridPhillips, DL=7404519365en_US
dc.identifier.scopusauthoridFang, WH=7202236871en_US

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