Catalytic activity of Pd(II) complexes with tridentate O,N,S ligands
Abstract
In this work the activation mechanism of a neutral tridentate -N, -O, -S palladium complex, which showed catalytic activity towards ethylene polimerization, was studied. An exploration of the potential energy surface of the activation process was performed in order to understand the origin of the activity, employing Density Functional Theory (DFT) and a possible activation mechanism was proposed, indenifying the intermidiates and transition states. The results of these calculations showed that the cleavage of the S-Pd contact to yield the activated bidentate complex, is easily achievable at mild temperatures and therefore the employed ligand has potential as starting point for the synthesis of neutral catalysits for ethylene polimerization.
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