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Article: Ab initio investigation of the O-Y (Y = CH3, H) insertion/HI elimination reactions of CH2I-I with CH3OH and H2O: Comparison of methanol and water catalyzed reactions

TitleAb initio investigation of the O-Y (Y = CH3, H) insertion/HI elimination reactions of CH2I-I with CH3OH and H2O: Comparison of methanol and water catalyzed reactions
Authors
Issue Date2004
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 2004, v. 397 n. 4-6, p. 488-494 How to Cite?
AbstractAb initio calculations for the O-CH3 insertion/HI elimination reactions of CH2I-I with methanol (CH3OH) were done to examine the chemical reactivity of CH2I-I with methanol molecules. It was found that CH2I-I reacts with methanol to form an iodoether (CH2I-OCH3) product and a HI leaving group similar to the O-H insertion/HI elimination reactions of CH2I-I with water. The barrier to reaction decreases as the number of methanol molecules increase suggesting that methanol can catalyze this reaction. A brief comparison of the O-Y (Y = CH3, H) insertion/HI elimination reactions of CH2 I-I with methanol to the corresponding reactions with water was done. We found that methanol is less effective in catalysis of the insertion/elimination reactions, which may due to less hydrogen bonding in the methanol solvated clusters compared to water solvated clusters. © 2004 Elsevier B.V. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/69211
ISSN
2015 Impact Factor: 1.86
2015 SCImago Journal Rankings: 0.757
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorLin, Xen_HK
dc.contributor.authorZhao, Cen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:11:35Z-
dc.date.available2010-09-06T06:11:35Z-
dc.date.issued2004en_HK
dc.identifier.citationChemical Physics Letters, 2004, v. 397 n. 4-6, p. 488-494en_HK
dc.identifier.issn0009-2614en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69211-
dc.description.abstractAb initio calculations for the O-CH3 insertion/HI elimination reactions of CH2I-I with methanol (CH3OH) were done to examine the chemical reactivity of CH2I-I with methanol molecules. It was found that CH2I-I reacts with methanol to form an iodoether (CH2I-OCH3) product and a HI leaving group similar to the O-H insertion/HI elimination reactions of CH2I-I with water. The barrier to reaction decreases as the number of methanol molecules increase suggesting that methanol can catalyze this reaction. A brief comparison of the O-Y (Y = CH3, H) insertion/HI elimination reactions of CH2 I-I with methanol to the corresponding reactions with water was done. We found that methanol is less effective in catalysis of the insertion/elimination reactions, which may due to less hydrogen bonding in the methanol solvated clusters compared to water solvated clusters. © 2004 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/cpletten_HK
dc.relation.ispartofChemical Physics Lettersen_HK
dc.rightsChemical Physics Letters. Copyright © Elsevier BV.en_HK
dc.titleAb initio investigation of the O-Y (Y = CH3, H) insertion/HI elimination reactions of CH2I-I with CH3OH and H2O: Comparison of methanol and water catalyzed reactionsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0009-2614&volume=397&spage=488&epage=494&date=2004&atitle=Ab+initio+investigation+of+the+O-Y+(Y=CH3,+H)+insertion/HI+elimination+reactions+of+CH2I-I+with+CH3OH+and+H2O:+comparison+of+methanol+and+water+catalyzed+reactionsen_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.cplett.2004.09.017en_HK
dc.identifier.scopuseid_2-s2.0-7444269750en_HK
dc.identifier.hkuros98483en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-7444269750&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume397en_HK
dc.identifier.issue4-6en_HK
dc.identifier.spage488en_HK
dc.identifier.epage494en_HK
dc.identifier.isiWOS:000224541000039-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridLin, X=35205535200en_HK
dc.identifier.scopusauthoridZhao, C=7403563836en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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