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Type: Artigo de periódico
Title: Quantum Theory Atoms in Molecules Charge-Charge Flux-Dipole Flux Models for the Infrared Intensities of Benzene and Hexafluorobenzene
Author: da Silva, JV
Oliveira, AE
Hase, Y
Bruns, RE
Abstract: The infrared fundamental intensities of benzene and hexafluorobenzene have been calculated at the MP2/6-311 ++G(3d,3p) level. The theoretical values are in excellent agreement with the averaged experimental C(6)H(6) results having a rms error of 15.3 km mol(-1). However, the theory badly underestimates the CIF stretching and ring deformation intensities Of C(6)F(6) having an overall rms error of 141 km mol(-1). The theoretical results confirm the dipole moment derivative signs previously attributed on the basis of the comparison Of C6H6 and C(6)D(6) derivatives and semiempirical Molecular orbital results. A quantum theory atoms in molecules charge-charge flux-dipole flux interpretation of the theoretical results shows that electronic density changes for out-of-plane vibrations can be explained using a simple bond moment-rehybridization moment model proposed many years ago. However, these changes were found to be much more complicated for the in-plane vibrations involving important charge flux and dipole flux contributions for both molecules as well as contributions from the displacement of equilibrium atomic charges for hexafluorobenzene.
Country: EUA
Editor: Amer Chemical Soc
Rights: fechado
Identifier DOI: 10.1021/jp903255e
Date Issue: 2009
Appears in Collections:Unicamp - Artigos e Outros Documentos

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