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Structural properties of [(AuPH3)(6)Pt(H-2)(PH3)](2+): Theoretical study of dihydrogen activation

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Structural properties of [(AuPH3)(6)Pt(H-2)(PH3)](2+) Theoretical study of dihydrogen activation.htm (413bytes)
Date
1999-01-26
Author
Xu, X
徐昕
Yuan, YZ
袁友珠
Asakura, K
Iwasawa, Y
Wan, HL
万惠霖
Tsai, KR
蔡启瑞
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  • 化学化工-已发表论文 [14469]
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Abstract
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.
Citation
CHEMICAL PHYSICS LETTERS,1998,286(1-2):163-170
URI
http://dx.doi.org/10.1016/S0009-2614(98)00027-X
https://dspace.xmu.edu.cn/handle/2288/13376

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