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Article: Density functional theory study of CS2/Cl adducts and their isomerization reactions

TitleDensity functional theory study of CS2/Cl adducts and their isomerization reactions
Authors
Issue Date2002
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 2002, v. 362 n. 3-4, p. 205-209 How to Cite?
AbstractDensity functional theory calculations are presented for the formation and isomerization of CS2/Cl complexes. The S=C=S⋯Cl complex can be produced readily, but the SC(Cl)S complex is difficult to make directly with a barrier to reaction of 17.8 kcal/mol. The isomerization of S=C=S⋯Cl into the SC(Cl)S adduct has a barrier of 13.2 kcal/mol. Therefore, the SC(Cl)S adduct probably forms via first production of the S=C=S⋯Cl complex and subsequent isomerization to SC(Cl)S. Cl atom reaction with either the S=C=S⋯Cl and SC(Cl)S species provides a radical initiated isomerization reaction to give the other species with much lower barriers to isomerization (about 1.4-2.6 kcal/mol). © 2002 Elsevier Science B.V. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/69903
ISSN
2015 Impact Factor: 1.86
2015 SCImago Journal Rankings: 0.757
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWang, Den_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:17:53Z-
dc.date.available2010-09-06T06:17:53Z-
dc.date.issued2002en_HK
dc.identifier.citationChemical Physics Letters, 2002, v. 362 n. 3-4, p. 205-209en_HK
dc.identifier.issn0009-2614en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69903-
dc.description.abstractDensity functional theory calculations are presented for the formation and isomerization of CS2/Cl complexes. The S=C=S⋯Cl complex can be produced readily, but the SC(Cl)S complex is difficult to make directly with a barrier to reaction of 17.8 kcal/mol. The isomerization of S=C=S⋯Cl into the SC(Cl)S adduct has a barrier of 13.2 kcal/mol. Therefore, the SC(Cl)S adduct probably forms via first production of the S=C=S⋯Cl complex and subsequent isomerization to SC(Cl)S. Cl atom reaction with either the S=C=S⋯Cl and SC(Cl)S species provides a radical initiated isomerization reaction to give the other species with much lower barriers to isomerization (about 1.4-2.6 kcal/mol). © 2002 Elsevier Science 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.titleDensity functional theory study of CS2/Cl adducts and their isomerization reactionsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0009-2614&volume=362&spage=205&epage=209&date=2002&atitle=Density+functional+theory+study+of+CS2/Cl+adducts+and+their+isomerization+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/S0009-2614(02)01015-1en_HK
dc.identifier.scopuseid_2-s2.0-0037136217en_HK
dc.identifier.hkuros77163en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0037136217&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume362en_HK
dc.identifier.issue3-4en_HK
dc.identifier.spage205en_HK
dc.identifier.epage209en_HK
dc.identifier.isiWOS:000177726600005-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridWang, D=7407071795en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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