Structural properties of [(AuPH3)(6)Pt(H-2)(PH3)](2+): Theoretical study of dihydrogen activation
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B3LYP studies have been performed on the phosphine-stabilized gold-platinum clusters by using model clusters such as [(AuPH3)(6)Pt(PH3)](2+) and [(AuPH3)(6)Pt(H-2)(PH3)](2+). Two stationary points have been located, one dihydrogen complex and the other dihydrido complex, which are the possible intermediates in the H-2-D-2 equilibration. Pt is characterized as being the active site, but Au atoms also play an important role in the activation of H-2. The electron transfer from the metal core to the sigma* anti-bonding orbital of H-2 not only activates the hydrogen molecule, but also induces large metal core movement which provides open Au sites for bonding of the second H-2 or D-2. (C) 1998 Elsevier Science B.V.