Abstract
This paper presents and discusses simple criteria for obtaining information on charge distribution in molecules directly from the general features of the IR spectrum. The strong correlations (among charge distribution, frequency and intensity of the IR bands) collected for small molecules, where a detailed analysis of the intensity data in terms of electro-optical parameters can be carried out, has been used to define the criteria. It is thus possible to extract from IR spectra information on the electrical behaviour of large and complex molecules for which a detailed analysis of intensities of single bands is inconceivable.
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