Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/96609
Type: Artigo de periódico
Title: Donor-acceptor Interactions Of Substituted Benzenes With Molecular Chlorine And Carbon Disulfide
Author: Bruns R.E.
Kuznesof P.M.
Moore J.E.
Abstract: CNDO 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.
Editor: 
Rights: fechado
Identifier DOI: 10.1016/0022-2860(75)85029-0
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-3743127844&partnerID=40&md5=0073deec2c8ac8ad42aab6a8a6de74f2
Date Issue: 1975
Appears in Collections:Unicamp - Artigos e Outros Documentos

Files in This Item:
File Description SizeFormat 
2-s2.0-3743127844.pdf1.17 MBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.