Isolation and Structural Characterization of a Mackay 55-Metal-Atom Two-Shell Icosahedron of Pseudo-Ih Symmetry, Pd55L12(μ3-CO)20 (L = PR3, R = Isopropyl): Comparative Analysis with Interior Two-Shell Icosahedral Geometries in Capped Three-Shell Pd145, Pt-Centered Four-Shell Pd–Pt M165, and Four-Shell Au133 Nanoclusters | Zendy

Jeremiah D. Erickson | Zendy; Evgueni G. Mednikov | Zendy; Sergei A. Ivanov | Zendy; Lawrence F. Dahl | Zendy

Open Access

Isolation and Structural Characterization of a Mackay 55-Metal-Atom Two-Shell Icosahedron of Pseudo-I_h Symmetry, Pd₅₅L₁₂(μ₃-CO)₂₀ (L = PR₃, R = Isopropyl): Comparative Analysis with Interior Two-Shell Icosahedral Geometries in Capped Three-Shell Pd₁₄₅, Pt-Centered Four-Shell Pd–Pt M₁₆₅, and Four-Shell Au₁₃₃ Nanoclusters

Author(s) -

Jeremiah D. Erickson,

Evgueni G. Mednikov,

Sergei A. Ivanov,

Lawrence F. Dahl

Publication year - 2016

Publication title -

journal of the american chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 7.115

H-Index - 612

eISSN - 1520-5126

pISSN - 0002-7863

DOI - 10.1021/jacs.5b13076

Subject(s) - chemistry , icosahedral symmetry , shell (structure) , atom (system on chip) , crystallography , metal , nanoclusters , characterization (materials science) , phosphine , nanotechnology , materials science , biochemistry , organic chemistry , computer science , composite material , embedded system , catalysis

We present the first successful isolation and crystallographic characterization of a Mackay 55-metal-atom two-shell icosahedron, Pd55L12(μ3-CO)20 (L = PPr(i)3) (1). Its two-shell icosahedron of pseudo-Ih symmetry (without isopropyl substituents) enables a structural/bonding comparison with interior 55-metal-atom two-shell icosahedral geometries observed within the multi-shell capped 145-metal-atom three-shell Pd145(CO)72(PEt3)30 and 165-metal-atom four-shell Pt-centered (μ12-Pt)Pd164-xPtx(CO)72(PPh3)20 (x ≈ 7) nanoclusters, and within the recently reported four-shell Au133(SC6H4-p-Bu(t))52 nanocluster. DFT calculations carried out on a Pd55(CO)20(PH3)12 model analogue, with triisopropyl phosphine substituents replaced by H atoms, revealed a positive +0.84 e charge for the entire Pd55 core, with a highly positive second-shell Pd42 surface of +1.93 e.

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