Abstract
The monohydride formation of some palladium(II)-sulfosalen and sulfosalan catalysts was studied by DFT methods. The coordination of the hydrogen molecule to the metal center and the following heterolytic dissociation of the coordinated hydrogen could occur in a two-step or a concerted process resulting in a monohydride complex and having a protonated dissociated phenolate arm. The effect of the backbone frame of the ligands (the molecular unit between two nitrogen atoms) strongly determines the energetics and the type of the hydride formation. Rigid, strained, and flexible molecular structures were studied covering a wide range of planar and spherical types of backbones. Besides the previously studied Direct 1 and Direct 2 mechanisms, three other mechanisms of direct monohydride formation were found. Known and fictive structures were studied to predict kinetically and thermodynamically preferred pathways as well as complexes for this type of reaction.Graphical
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