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Issue 15, 2017
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Probing the bonding of CO to heteronuclear group 4 metal–nickel clusters by photoelectron spectroscopy

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Abstract

A series of heterobinuclear group 4 metal–nickel carbonyls MNi(CO)n (M = Ti, Zr, Hf; n = 3–7) has been generated via a laser vaporization supersonic cluster source and characterized by mass-selected photoelectron velocity-map imaging spectroscopy. Quantum chemical calculations have been carried out to elucidate the geometric and electronic structures and support the spectral assignments. The n = 3 cluster is determined to be capable of simultaneously accommodating three different types of CO bonds (i.e., side-on-bonded, bridging, and terminal modes), resulting in a MNi[η22-C, O)](μ-CO)(CO) structure, which represents the smallest metal carbonyl with the involvement of all the main modes of metal–CO coordination to date. The building block of three bridging CO molecules is favored at n = 4, the structure of which persists up to n = 7. The additional CO ligands are bonded terminally to the metal atoms. The present findings provide important new insight into the structure and bonding mechanisms of CO molecules with heteronuclear transition metals, which would have important implications for understanding chemisorbed CO molecules on alloy surfaces.

Graphical abstract: Probing the bonding of CO to heteronuclear group 4 metal–nickel clusters by photoelectron spectroscopy

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Publication details

The article was received on 10 Jan 2017, accepted on 11 Mar 2017 and first published on 13 Mar 2017


Article type: Paper
DOI: 10.1039/C7CP00171A
Citation: Phys. Chem. Chem. Phys., 2017,19, 9790-9797
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    Probing the bonding of CO to heteronuclear group 4 metal–nickel clusters by photoelectron spectroscopy

    J. Zou, H. Xie, Q. Yuan, J. Zhang, D. Dai, H. Fan, Z. Tang and L. Jiang, Phys. Chem. Chem. Phys., 2017, 19, 9790
    DOI: 10.1039/C7CP00171A

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