A simple theoretical approach to palladium extraction with s-decyl derivatives of dithizone using the semiempirical PM3 method

This paper reports a simple theoretical approach aimed at studying palladium extraction with two different dithizone derivatives. In particular, we applied a modelling scheme and the quantum-mechanical semiempirical PM3 method to the description of extractants, palladium chlorocomplexes and Pd(II)–extractant complexes. The results of computer calculation of geometries, conformational energies, formation enthalpies, and reaction enthalpy changes are presented and analysed. Comparison of these results with some available from experiment suggests that the semiempirical PM3 method, a useful tool considering the computational cost, could be used with some caution as an aide for the examination of chelating liquid–liquid extraction systems.