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Article: Investigation of the effects of substitution position on the radical anions of chlorobiphenyls
Title | Investigation of the effects of substitution position on the radical anions of chlorobiphenyls |
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Authors | |
Issue Date | 2000 |
Publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett |
Citation | Chemical Physics Letters, 2000, v. 318 n. 1-3, p. 214-221 How to Cite? |
Abstract | We report density functional theory calculations for the radical anions of 4-chlorobiphenyl, 3-chlorobiphenyl, 2-chlorobiphenyl, 2,2′-dichlorobiphenyl, 2-fluorobiphenyl, 2-methylbiphenyl and biphenyl in order to investigate how their structures are affected by substitution position and type of substituent at the ortho position. We also compare the optimized structures for these radical anions to corresponding results for the radical cations and neutral molecules. The chlorobiphenyl radical anions have weaker C-Cl bonds than the radical cations or the T1 triplet state of the neutral molecule. |
Persistent Identifier | http://hdl.handle.net/10722/167338 |
ISSN | 2023 Impact Factor: 2.8 2023 SCImago Journal Rankings: 0.502 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
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dc.contributor.author | Pan, D | en_US |
dc.contributor.author | Phillips, DL | en_US |
dc.date.accessioned | 2012-10-08T03:05:48Z | - |
dc.date.available | 2012-10-08T03:05:48Z | - |
dc.date.issued | 2000 | en_US |
dc.identifier.citation | Chemical Physics Letters, 2000, v. 318 n. 1-3, p. 214-221 | en_US |
dc.identifier.issn | 0009-2614 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/167338 | - |
dc.description.abstract | We report density functional theory calculations for the radical anions of 4-chlorobiphenyl, 3-chlorobiphenyl, 2-chlorobiphenyl, 2,2′-dichlorobiphenyl, 2-fluorobiphenyl, 2-methylbiphenyl and biphenyl in order to investigate how their structures are affected by substitution position and type of substituent at the ortho position. We also compare the optimized structures for these radical anions to corresponding results for the radical cations and neutral molecules. The chlorobiphenyl radical anions have weaker C-Cl bonds than the radical cations or the T1 triplet state of the neutral molecule. | en_US |
dc.language | eng | en_US |
dc.publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett | en_US |
dc.relation.ispartof | Chemical Physics Letters | en_US |
dc.title | Investigation of the effects of substitution position on the radical anions of chlorobiphenyls | en_US |
dc.type | Article | en_US |
dc.identifier.email | Phillips, DL:phillips@hku.hk | en_US |
dc.identifier.authority | Phillips, DL=rp00770 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1016/S0009-2614(00)00025-7 | - |
dc.identifier.scopus | eid_2-s2.0-0001310572 | en_US |
dc.identifier.hkuros | 51201 | - |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-0001310572&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 318 | en_US |
dc.identifier.issue | 1-3 | en_US |
dc.identifier.spage | 214 | en_US |
dc.identifier.epage | 221 | en_US |
dc.identifier.isi | WOS:000085529000035 | - |
dc.publisher.place | Netherlands | en_US |
dc.identifier.scopusauthorid | Pan, D=7202085030 | en_US |
dc.identifier.scopusauthorid | Phillips, DL=7404519365 | en_US |
dc.identifier.issnl | 0009-2614 | - |