Approach for Increased Information from the Second-Derivative Spectra in UV-Vis Absorption Spectroscopy

Abstract

The resolution of overlapping bands in the UV-Vis absorption spectra leading to determination of their basic parameters () provides important information about the energies and probabilities of the electronic transitions. In the analysis of UV-Vis absorption spectra recorded linearly in wavelength by means of modern spectrophotometers with holographic gratings, the analytical shape describing individual bands is asymmetric. This factor leads to certain limitations in determining their number with the use of the second-derivative spectra and decreased effectiveness of the computing procedure. It was found that the loss of information in d²A/dλ² is due to its long-wavelength attenuation in comparison with d²A/dν˜². An analytical equation connecting d²A/dλ² with d²A/dν˜² is proposed, which restores the information from the second derivative in the long-wavelength region.

Keywords

UV-Vis absorption spectroscopy Second derivative Gaussian function Overlapping bands

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