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Article: Density functional theory investigation of the reaction of the chlorine atom-carbon disulfide molecular complex with dimethylbutane: Implications for tertiary selectivity in alkane photochlorination reactions

TitleDensity functional theory investigation of the reaction of the chlorine atom-carbon disulfide molecular complex with dimethylbutane: Implications for tertiary selectivity in alkane photochlorination reactions
Authors
Issue Date2003
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2003, v. 107 n. 10, p. 1551-1556 How to Cite?
AbstractWe report a density functional theory (DFT) investigation of the chemical reactivity of the S=C=S···Cl complex toward 2,3-dimethylbutane (DMB) and compare it to the related reaction of a Cl atom with DMB. The DFT calculations predict that the reaction of a Cl atom with DMB will have little tertiary selectivity toward chlorination consistent with experimental results for photochlorination of alkanes in inert solvents. However, the DFT calculations indicate that the reaction of the S=C=S···Cl complex with DMB is different with the primary H abstraction reaction being noticeably more difficult than the tertiary H abstraction reaction. This indicates there will be significant tertiary selectivity for the reaction of the S=C=S···Cl complex with DMB and this is consistent with experimental results for chlorination of DMB in CS2 solvent. We examine the reaction mechanism and properties of the S=C=S···Cl complex and explore potential implications for tertiary selectivity for other related photochlorination reactions.
Persistent Identifierhttp://hdl.handle.net/10722/69221
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWang, Den_HK
dc.contributor.authorPhillips, DLen_HK
dc.contributor.authorFang, WHen_HK
dc.date.accessioned2010-09-06T06:11:41Z-
dc.date.available2010-09-06T06:11:41Z-
dc.date.issued2003en_HK
dc.identifier.citationJournal Of Physical Chemistry A, 2003, v. 107 n. 10, p. 1551-1556en_HK
dc.identifier.issn1089-5639en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69221-
dc.description.abstractWe report a density functional theory (DFT) investigation of the chemical reactivity of the S=C=S···Cl complex toward 2,3-dimethylbutane (DMB) and compare it to the related reaction of a Cl atom with DMB. The DFT calculations predict that the reaction of a Cl atom with DMB will have little tertiary selectivity toward chlorination consistent with experimental results for photochlorination of alkanes in inert solvents. However, the DFT calculations indicate that the reaction of the S=C=S···Cl complex with DMB is different with the primary H abstraction reaction being noticeably more difficult than the tertiary H abstraction reaction. This indicates there will be significant tertiary selectivity for the reaction of the S=C=S···Cl complex with DMB and this is consistent with experimental results for chlorination of DMB in CS2 solvent. We examine the reaction mechanism and properties of the S=C=S···Cl complex and explore potential implications for tertiary selectivity for other related photochlorination reactions.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_HK
dc.relation.ispartofJournal of Physical Chemistry Aen_HK
dc.titleDensity functional theory investigation of the reaction of the chlorine atom-carbon disulfide molecular complex with dimethylbutane: Implications for tertiary selectivity in alkane photochlorination reactionsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1089-5639&volume=107&issue=10&spage=1551&epage=1556&date=2003&atitle=Density+functional+theory+investigation+of+the+reaction+of+the+chlorine+atom-carbon+disulfide+molecular+complex+with+dimethylbutane:++Implications+for+tertiary+selectivity+in+alkane+photochlorination+reactions.en_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp021406wen_HK
dc.identifier.scopuseid_2-s2.0-0037435175en_HK
dc.identifier.hkuros80962en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0037435175&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume107en_HK
dc.identifier.issue10en_HK
dc.identifier.spage1551en_HK
dc.identifier.epage1556en_HK
dc.identifier.isiWOS:000181398800013-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridWang, D=7407071795en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK
dc.identifier.scopusauthoridFang, WH=7202236871en_HK

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