The infrared intensities and polar tensors of the fluorochloromethanes

dc.creatorMartins, HP
dc.creatorFo
dc.creatorde Oliveira, AE
dc.creatorHaiduke, RLA
dc.creatorBruns, RE
dc.date2001
dc.dateFEB
dc.date2014-12-02T16:27:01Z
dc.date2015-11-26T17:51:59Z
dc.date2014-12-02T16:27:01Z
dc.date2015-11-26T17:51:59Z
dc.date.accessioned2018-03-29T00:35:24Z
dc.date.available2018-03-29T00:35:24Z
dc.identifierSpectrochimica Acta Part A-molecular And Biomolecular Spectroscopy. Pergamon-elsevier Science Ltd, v. 57, n. 2, n. 255, n. 264, 2001.
dc.identifier1386-1425
dc.identifierWOS:000166315400006
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/73532
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/73532
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/73532
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1290119
dc.descriptionThe polar tensors of CF3Cl, CF2Cl2 and CFCl3 have been calculated using recent measurements of their gas phase infrared fundamental intensities. The polar tensors obtained for CF2Cl2 and CFCl3 are in very good agreement with those obtained previously since the more recent experimental intensity results are in good agreement with those reported earlier. For CF2Cl2 <(<rho>)over bar>(C) = + 1.626, <(<rho>)over bar>(F) = - 0.577 and <(<rho>)over bar>(Cl) = - 0.26e whereas <(<rho>)over bar>(C) = + 1.369, (P) over bar (F) = - 0.478 and <(<rho>)over bar>(Cl) = - 0.297e for CFCl3. However, two sets of significantly different mean dipole moment derivatives are obtained from the experimentally measured intensities of CF3Cl reported by two different laboratories. On the other hand, the differences in the mean derivatives of these two sets are not large enough so that results from electronegativity models, potential models for core ionization energies and quantum chemical calculations at the Moller-Plesset 2 and B3LYP density functional levels are sufficient to indicate which set is the correct one. As such average values of <(<rho>)over bar>(C) + 1.907 +/- 0.178e, <(<rho>)over bar>(F) - 0.590 +/- 0.056e and <(<rho>)over bar> = - 0.139 +/- 0.013e obtained from both sets of polar tensor elements are recommended for the CF3Cl mean dipole moment derivatives. (C) 2001 Elsevier Science B.V. All rights reserved.
dc.description57
dc.description2
dc.description255
dc.description264
dc.languageen
dc.publisherPergamon-elsevier Science Ltd
dc.publisherOxford
dc.publisherInglaterra
dc.relationSpectrochimica Acta Part A-molecular And Biomolecular Spectroscopy
dc.relationSpectroc. Acta Pt. A-Molec. Biomolec. Spectr.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectinfrared intensities
dc.subjectpolar tensors
dc.subjectfluorochloromethanes
dc.subjectmolecular orbital calculations
dc.subjectatomic charges
dc.subjectDipole-moment Derivatives
dc.subjectPrincipal Component Analysis
dc.subjectCore Electron Energies
dc.subjectVibrational Intensities
dc.subjectCoriolis Interactions
dc.subjectMethyl-chloride
dc.subjectAtomic Charges
dc.subjectBands
dc.subjectChloroform
dc.subjectFluoride
dc.titleThe infrared intensities and polar tensors of the fluorochloromethanes
dc.typeArtículos de revistas


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