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Type: Artigo de periódico
Title: The infrared intensities and polar tensors of the fluorochloromethanes
Author: Martins, HP
de Oliveira, AE
Haiduke, RLA
Bruns, RE
Abstract: The 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.
Subject: infrared intensities
polar tensors
molecular orbital calculations
atomic charges
Country: Inglaterra
Editor: Pergamon-elsevier Science Ltd
Citation: Spectrochimica Acta Part A-molecular And Biomolecular Spectroscopy. Pergamon-elsevier Science Ltd, v. 57, n. 2, n. 255, n. 264, 2001.
Rights: fechado
Date Issue: 2001
Appears in Collections:Unicamp - Artigos e Outros Documentos

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