Donor-acceptor Interactions Of Substituted Benzenes With Molecular Chlorine And Carbon Disulfide

dc.creatorBruns R.E.
dc.creatorKuznesof P.M.
dc.creatorMoore J.E.
dc.date1975
dc.date2015-06-26T17:51:15Z
dc.date2015-11-26T14:23:30Z
dc.date2015-06-26T17:51:15Z
dc.date2015-11-26T14:23:30Z
dc.date.accessioned2018-03-28T21:25:31Z
dc.date.available2018-03-28T21:25:31Z
dc.identifier
dc.identifierJournal Of Molecular Structure. , v. 29, n. 2, p. 211 - 223, 1975.
dc.identifier222860
dc.identifier10.1016/0022-2860(75)85029-0
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-3743127844&partnerID=40&md5=0073deec2c8ac8ad42aab6a8a6de74f2
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/96609
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/96609
dc.identifier2-s2.0-3743127844
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1245134
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionCNDO molecular orbital calculations have been performed to analyze donor-acceptor interactions between molecular chlorine and benzene, toluene, mesitylene and hexamethylbenzene and the, as yet, unreported chlorine-hexafluorobenzene and carbon disulfide-benzene pairs. The stabilization energy and the dipole moment and its derivative (∂p/∂RCICI) calculated for the benzene-chlorine complex are in good agreement with the estimated experimental values. The trends in the experimental stabilization energies and the Cl-Cl vibrational frequencies with increasing methyl substitution appear to be well reproduced by the calculations. The charge transferred from the benzene donor is polarized toward the outer chlorine atom or sulfur atom. For hexafluorobenzene-chlorine the direction of electronic charge polarization is reversed from that of the benzene and methylbenzene complexes. The calculated results are discussed within the framework of Muliiken's simplified resonance theory for complexes. © 1975.
dc.description29
dc.description2
dc.description211
dc.description223
dc.descriptionCAPES; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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dc.languageen
dc.publisher
dc.relationJournal of Molecular Structure
dc.rightsfechado
dc.sourceScopus
dc.titleDonor-acceptor Interactions Of Substituted Benzenes With Molecular Chlorine And Carbon Disulfide
dc.typeArtículos de revistas


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