STRUCTURAL-PROPERTIES OF [(AUPH3)(6)PT(H-2)(PH3)](2- THEORETICAL-STUDY OF DIHYDROGEN ACTIVATION() )

B3LYP studies have been performed on the phosphine-stabilized gold-pla tinum 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 loc ated, one dihydrogen complex and the other dihydrido complex, which ar e the possible intermediates in the H-2-D-2 equilibration. Pt is chara cterized 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 c ore to the sigma anti-bonding orbital of H-2 not only activates the h ydrogen molecule, but also induces large metal core movement which pro vides open Au sites for bonding of the second H-2 or D-2. (C) 1998 Els evier Science B.V.