195Pt NMR spectroscopy: A chemometric approach

The growing number of studies on platinum(II) complexes is stimulated by their importance as antitumour chemotherapeutics. 195Pt NMR spectroscopy is a very useful tool for characterizing and investigating these complexes. An accurate estimation of NMR chemical shifts plays an important role in the evaluation of molecular structure. Moreover, the predictions should be fast and accurate in order to be useful as a tool for structure evaluation within a large set of compounds. In this context, ab initio calculations are time consuming and quite difficult because of the relativistic effect that must be considered for the third row transition metals. A new approach is offered here by chemometrics: by means of an artificial neural network algorithm, it is now possible to build a model to predict the chemical shift of a Pt-complex on the basis of its molecular features, thus providing a useful alternative to computational methods. We have successfully applied such a model to 185 different 195Pt chemical shift values.