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Article: Ab initio investigation of XCH2CH2 and XCHCH3 radicals (X = F, Cl, Br)

TitleAb initio investigation of XCH2CH2 and XCHCH3 radicals (X = F, Cl, Br)
Authors
Issue Date2000
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2000, v. 104 n. 5, p. 1030-1038 How to Cite?
AbstractWe have done ab initio calculations to find the equilibrium geometries, rotational/inversion barriers, and harmonic vibrational frequencies of several haloethyl radicals (XCH 2CH 2 and XCHCH 3 where X = F, Cl, Br). One equilibrium and two transition conformations for XCH 2CH 2 (X = Cl, Br) and XCHCH 3 (X = F, Cl, Br) were found on the calculated B3LYP/6-311++G(3df,3pd) potential energy surface. We discuss the effects of the halo substituents on the haloethyl radicals investigated. The C-X bonds of the equilibrium β-haloethyl radicals weaken due to hyperconjugative interaction enhancement as X goes from F to Br. The rotational barriers about the C-C bond have been located using analytical methods. We have also made preliminary vibrational assignments of two bromoethyl radical conformers to experimental transient resonance Raman spectra obtained from the A-band photodissociation of l-bromo-2-iodoethane.
Persistent Identifierhttp://hdl.handle.net/10722/167259
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorZheng, Xen_US
dc.contributor.authorPhillips, DLen_US
dc.date.accessioned2012-10-08T03:04:57Z-
dc.date.available2012-10-08T03:04:57Z-
dc.date.issued2000en_US
dc.identifier.citationJournal Of Physical Chemistry A, 2000, v. 104 n. 5, p. 1030-1038en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/10722/167259-
dc.description.abstractWe have done ab initio calculations to find the equilibrium geometries, rotational/inversion barriers, and harmonic vibrational frequencies of several haloethyl radicals (XCH 2CH 2 and XCHCH 3 where X = F, Cl, Br). One equilibrium and two transition conformations for XCH 2CH 2 (X = Cl, Br) and XCHCH 3 (X = F, Cl, Br) were found on the calculated B3LYP/6-311++G(3df,3pd) potential energy surface. We discuss the effects of the halo substituents on the haloethyl radicals investigated. The C-X bonds of the equilibrium β-haloethyl radicals weaken due to hyperconjugative interaction enhancement as X goes from F to Br. The rotational barriers about the C-C bond have been located using analytical methods. We have also made preliminary vibrational assignments of two bromoethyl radical conformers to experimental transient resonance Raman spectra obtained from the A-band photodissociation of l-bromo-2-iodoethane.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.titleAb initio investigation of XCH2CH2 and XCHCH3 radicals (X = F, Cl, Br)en_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/jp9932721-
dc.identifier.scopuseid_2-s2.0-0000249020en_US
dc.identifier.hkuros51195-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0000249020&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume104en_US
dc.identifier.issue5en_US
dc.identifier.spage1030en_US
dc.identifier.epage1038en_US
dc.identifier.isiWOS:000085169800022-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridZheng, X=7404090253en_US
dc.identifier.scopusauthoridPhillips, DL=7404519365en_US

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