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

TitleWater-assisted dehalogenation of thionyl chloride in the presence of water molecules
Authors
Issue Date2010
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2010, v. 114 n. 12, p. 4123-4130 How to Cite?
AbstractA second-order Møller-Plesset perturbation theory (MP2) and density functional theory (DFT) investigation of the dehalogenation reactions of thionyl chloride is reported, in which water molecules (up to seven) were explicitly involved in the reaction complex. The dehalogenation processes of thionyl chloride were found to be dramatically catalyzed by water molecules. The reaction rate became significantly 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, which reveals that water molecules can help to solvate the thionyl chloride molecules and activate the release of the Cl - leaving group. The computed activation energies were used to compare the calculations to available experimental data. © 2010 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/168444
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorYeung, CSen_US
dc.contributor.authorNg, PLen_US
dc.contributor.authorGuan, Xen_US
dc.contributor.authorPhillips, DLen_US
dc.date.accessioned2012-10-08T03:18:59Z-
dc.date.available2012-10-08T03:18:59Z-
dc.date.issued2010en_US
dc.identifier.citationJournal Of Physical Chemistry A, 2010, v. 114 n. 12, p. 4123-4130en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/10722/168444-
dc.description.abstractA second-order Møller-Plesset perturbation theory (MP2) and density functional theory (DFT) investigation of the dehalogenation reactions of thionyl chloride is reported, in which water molecules (up to seven) were explicitly involved in the reaction complex. The dehalogenation processes of thionyl chloride were found to be dramatically catalyzed by water molecules. The reaction rate became significantly 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, which reveals that water molecules can help to solvate the thionyl chloride molecules and activate the release of the Cl - leaving group. The computed activation energies were used to compare the calculations to available experimental data. © 2010 American Chemical Society.en_US
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.titleWater-assisted dehalogenation of thionyl chloride in the presence of water moleculesen_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.doi10.1021/jp9106926en_US
dc.identifier.pmid20210343-
dc.identifier.scopuseid_2-s2.0-77950218599en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-77950218599&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume114en_US
dc.identifier.issue12en_US
dc.identifier.spage4123en_US
dc.identifier.epage4130en_US
dc.identifier.isiWOS:000275855500014-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridYeung, CS=35173915800en_US
dc.identifier.scopusauthoridNg, PL=35794602200en_US
dc.identifier.scopusauthoridGuan, X=8313149700en_US
dc.identifier.scopusauthoridPhillips, DL=7404519365en_US

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