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Article: Water assisted dehalogenation of thionyl halides in the presence of water molecules

TitleWater assisted dehalogenation of thionyl halides in the presence of water molecules
Authors
KeywordsDehalogenation
DFT
MP2
Water catalyzed
Issue Date2011
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/wps/find/journaldescription.cws_home/724323/description#description
Citation
Computational And Theoretical Chemistry, 2011, v. 963 n. 2-3, p. 325-336 How to Cite?
AbstractA second-order Møller-Plesset perturbation theory (MP2) and density functional theory (DFT) investigation of the dehalogenation reactions of thionyl halides (SOF 2 and SOBr 2) are reported in which water molecules (up to seven for some reaction steps) were explicitly considered in the reaction complex. The dehalogenation processes of thionyl halides were observed to be substantially catalyzed by the presence of water molecules in the reaction system. The reaction rate became faster as more water molecules became involved in the reaction complex. The dehalogenation processes can be reasonably simulated by the gas phase water cluster models and the results here indicate that water molecules can help to solvate the thionyl halide molecules so as to activate the release of a halide (F - or Br -) leaving group. Kinetic rate constants of proposed reaction pathways were estimated so as to compare with results from a previous theoretical study of the dehalogenation of SOCl 2. The proposed reaction pathways show a decreasing barrier from SOF 2 to SOCl 2 to SOBr 2 and this trend is briefly discussed. © 2010 Elsevier B.V.
Persistent Identifierhttp://hdl.handle.net/10722/138987
ISSN
2015 Impact Factor: 1.403
2015 SCImago Journal Rankings: 0.566
ISI Accession Number ID
Funding AgencyGrant Number
Research Grants Council of Hong KongHKU-7039/07P
Funding Information:

This research has been supported by grants from the Research Grants Council of Hong Kong (HKU-7039/07P) to DLP.

References

 

DC FieldValueLanguage
dc.contributor.authorYeung, CSen_HK
dc.contributor.authorGuan, Xen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2011-09-23T05:43:42Z-
dc.date.available2011-09-23T05:43:42Z-
dc.date.issued2011en_HK
dc.identifier.citationComputational And Theoretical Chemistry, 2011, v. 963 n. 2-3, p. 325-336en_HK
dc.identifier.issn2210-271Xen_HK
dc.identifier.urihttp://hdl.handle.net/10722/138987-
dc.description.abstractA second-order Møller-Plesset perturbation theory (MP2) and density functional theory (DFT) investigation of the dehalogenation reactions of thionyl halides (SOF 2 and SOBr 2) are reported in which water molecules (up to seven for some reaction steps) were explicitly considered in the reaction complex. The dehalogenation processes of thionyl halides were observed to be substantially catalyzed by the presence of water molecules in the reaction system. The reaction rate became faster as more water molecules became involved in the reaction complex. The dehalogenation processes can be reasonably simulated by the gas phase water cluster models and the results here indicate that water molecules can help to solvate the thionyl halide molecules so as to activate the release of a halide (F - or Br -) leaving group. Kinetic rate constants of proposed reaction pathways were estimated so as to compare with results from a previous theoretical study of the dehalogenation of SOCl 2. The proposed reaction pathways show a decreasing barrier from SOF 2 to SOCl 2 to SOBr 2 and this trend is briefly discussed. © 2010 Elsevier B.V.en_HK
dc.languageengen_US
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/wps/find/journaldescription.cws_home/724323/description#descriptionen_HK
dc.relation.ispartofComputational and Theoretical Chemistryen_HK
dc.subjectDehalogenationen_HK
dc.subjectDFTen_HK
dc.subjectMP2en_HK
dc.subjectWater catalyzeden_HK
dc.titleWater assisted dehalogenation of thionyl halides in the presence of water moleculesen_HK
dc.typeArticleen_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.comptc.2010.10.035en_HK
dc.identifier.scopuseid_2-s2.0-84855170744en_HK
dc.identifier.hkuros194565en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-84855170744&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume963en_HK
dc.identifier.issue2-3en_HK
dc.identifier.spage325en_HK
dc.identifier.epage336en_HK
dc.identifier.isiWOS:000288834500014-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridYeung, CS=35173915800en_HK
dc.identifier.scopusauthoridGuan, X=8313149700en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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