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|Type:||Artigo de evento|
|Title:||An Electronegativity Model For The Fundamental Infrared Intensities Of The Halomethanes|
De Barros Neto B.
De Oliveira A.E.
|Abstract:||A principal component analysis of halomethane polar tensor invariant data shows that four of the five invariant quantities, the atomic mean dipole moment derivative, p̄ α, effective charge, X α, determinant, D α, and minor sum, C α, are linearly related to changes in substituent electronegativities. The atomic anisotropy, β 2 α, has a completely different behavior. Based on a linear regression equation involving X α and the substituent electronegativity change and the G intensity sum rule an electronegativity model is proposed for estimating the halomethane intensity sums. A single equation involving substituent electronegativities and atomic masses can be used to estimate intensity sums that are in good agreement with experimental values. This expression permits an understanding of intensity sum trends for the halomethanes in terms of the electronegativities and atomic masses of the substituent atoms. © 2001 Elsevier Science Ltd.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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