Carbon 1s electron ionization energies and infrared intensities of the chlorofluoromethanes

dc.creatorBruns, RE
dc.creatorOliveira, AE
dc.creatorGuadagnini, PH
dc.date1996
dc.date2014-12-16T11:36:20Z
dc.date2015-11-26T16:21:48Z
dc.date2014-12-16T11:36:20Z
dc.date2015-11-26T16:21:48Z
dc.date.accessioned2018-03-28T23:03:38Z
dc.date.available2018-03-28T23:03:38Z
dc.identifierJournal Of The Brazilian Chemical Society. Soc Brasileira Quimica, v. 7, n. 6, n. 497, n. 503, 1996.
dc.identifier0103-5053
dc.identifierWOS:A1996WH51300014
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/63146
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/63146
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/63146
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1267998
dc.descriptionTwo basic assumptions of the simple potential model applied to the carbon is electron binding energies and mean dipole moment derivatives of the fluoro-, chloro- and chlorofluoromethanes are examined. Although the relaxation energies of the fluoromethanes vary less than the experimental errors in the binding energy measurements, this is not true for the chloro- and chlorofluoromethanes Correction of the potential model for the relaxation effects results in a statistically significant improvement in the potential model regression results. A charge-charge flux-overlap model analysis using nb initio results of MP2/6-311++G(3d,3p) wave function calculations shows that the total mean dipole moment derivatives are essentially equivalent to their charge contributions for the atoms in the fluoromethanes. This indicates that the mean dipole moment derivatives can be interpreted as atomic charges for these molecules. On the other hand, charge flux and overlap contributions are very important for the chloro- and chlorofluoromethanes. In spite of this complication the carbon Is binding energies and mean dipole moment derivatives can be described by the simple potential model for all the chlorofluoromethanes treated here. Also this model leads to a theoretical prediction of the fundamental infrared intensity sum for CCl4 of 308.9 km.mol(-1), slightly lower than the measured value of 322.2 km.mol(-1).
dc.description7
dc.description6
dc.description497
dc.description503
dc.languageen
dc.publisherSoc Brasileira Quimica
dc.publisherSao Paulo
dc.publisherBrasil
dc.relationJournal Of The Brazilian Chemical Society
dc.relationJ. Braz. Chem. Soc.
dc.rightsaberto
dc.sourceWeb of Science
dc.subjectcore electron binding energies
dc.subjectmean dipole moment derivatives
dc.subjectinfrared intensity sums
dc.subjectPrincipal Component Analysis
dc.subjectPolar Tensors
dc.subjectVibrational Intensities
dc.subjectBinding-energies
dc.subjectMolecules
dc.subjectHalomethanes
dc.subjectChloride
dc.titleCarbon 1s electron ionization energies and infrared intensities of the chlorofluoromethanes
dc.typeArtículos de revistas


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