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Article: Investigation of the effects of substitution position on the S0 and T1 states of chlorobiphenyl

TitleInvestigation of the effects of substitution position on the S0 and T1 states of chlorobiphenyl
Authors
Pan, DShoute, LCTPhillips, DL
Issue Date1999
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 1999, v. 303 n. 5-6, p. 629-635 How to Cite?
DOI: http://dx.doi.org/10.1016/S0009-2614(99)00252-3
AbstractWe have performed ab initio molecular orbital calculations to find the optimized geometries and predicted vibrational spectra for the S0 and T1 states of 4-chlorobiphenyl, 3-chlorobiphenyl, and 2-chlorobiphenyl. We have obtained Raman spectra of the S0 and T1 states of 4-chlorobiphenyl, 3-chlorobiphenyl, and 2-chlorobiphenyl. We find that 2-chlorobiphenyl has a nonplanar structure in its T1 state while the T1 states of 4-chlorobiphenyl and 3-chlorobiphenyl have a nearly planar quinoidal structure. Comparison to previous EPR results for methylbiphenyls suggests that the twisting of T1 2-chlorobiphenyl is likely due to an electron withdrawing effect of the ortho substituted halogen atom.
Persistent Identifierhttp://hdl.handle.net/10722/69137
ISSN
0009-2614
2023 Impact Factor: 2.8
2023 SCImago Journal Rankings: 0.502
ISI Accession Number ID
WOS:000079955900026
References
References in Scopus

 

DC FieldValueLanguage
dc.contributor.authorPan, Den_HK
dc.contributor.authorShoute, LCTen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:10:54Z-
dc.date.available2010-09-06T06:10:54Z-
dc.date.issued1999en_HK
dc.identifier.citationChemical Physics Letters, 1999, v. 303 n. 5-6, p. 629-635en_HK
dc.identifier.issn0009-2614en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69137-
dc.description.abstractWe have performed ab initio molecular orbital calculations to find the optimized geometries and predicted vibrational spectra for the S0 and T1 states of 4-chlorobiphenyl, 3-chlorobiphenyl, and 2-chlorobiphenyl. We have obtained Raman spectra of the S0 and T1 states of 4-chlorobiphenyl, 3-chlorobiphenyl, and 2-chlorobiphenyl. We find that 2-chlorobiphenyl has a nonplanar structure in its T1 state while the T1 states of 4-chlorobiphenyl and 3-chlorobiphenyl have a nearly planar quinoidal structure. Comparison to previous EPR results for methylbiphenyls suggests that the twisting of T1 2-chlorobiphenyl is likely due to an electron withdrawing effect of the ortho substituted halogen atom.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.titleInvestigation of the effects of substitution position on the S0 and T1 states of chlorobiphenylen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0009-2614&volume=303&spage=629&epage=635&date=1999&atitle=Investigation+of+the+effects+of+substitution+position+on+the+S0+and+T1+states+of+chlorobiphenylen_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(99)00252-3-
dc.identifier.scopuseid_2-s2.0-0001036001en_HK
dc.identifier.hkuros43788en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0001036001&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume303en_HK
dc.identifier.issue5-6en_HK
dc.identifier.spage629en_HK
dc.identifier.epage635en_HK
dc.identifier.isiWOS:000079955900026-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridPan, D=7202085030en_HK
dc.identifier.scopusauthoridShoute, LCT=6701331171en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK
dc.identifier.issnl0009-2614-

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