Structural Evolution and Bonding Analysis of Heterotrinuclear Carbonyl Clusters TiNi2(CO) n – ( n = 3–5)

Abstract A series of heterotrinuclear carbonyl clusters TiNi2(CO)n– (n = 3–5) have been produced by a laser sputtering supersonic cluster ion source and probed by a velocity-map photoelectron imaging spectrometer. Theoretical calculations have been executed to probe the structures and assist the experimental spectral assignments. At n = 3, an intriguing trigonal pyramidal Ti–Ni–Ni–C motif is formed with two μ2-bridging CO ligands and one μ3-bridging CO ligand, which is retained in the most stable structures of larger clusters. For n = 4 and 5, the additional CO ligands are separately bound to each Ni atom in a terminal coordination mode. C–O bond activation is found to increase systematically with the binding motif of metal–CO coordination: terminal < μ2-bridging < μ3-bridging coordination. The present findings elucidate the bonding mechanism in the heteronuclear metal clusters at the molecular level and provide microscopic insights into metal–CO interactions in heterometallic systems.

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Publication Details

Journal
Inorganic Chemistry
Published
2026-10-28
DOI
https://doi.org/10.1021/acs.inorgchem.6c04334
Primary Topic
Inorganic Chemistry and Materials
Type
article
Field-Weighted Citation Impact
0.00

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article

Structural Evolution and Bonding Analysis of Heterotrinuclear Carbonyl Clusters TiNi2(CO) n – ( n = 3–5)

Xiangtao Kong, Ling Jiang, Hua Xie, Hongjin Qiao et al.
Inorganic Chemistry
Inorganic Chemistry and Materials
article

Structural Evolution and Bonding Analysis of Heterotrinuclear Carbonyl Clusters TiNi2(CO) n – ( n = 3–5)

Xiangtao Kong, Ling Jiang, Hua Xie, Hongjin Qiao, Jinghan Zou, Hongjun Fan, Gang Li, Jumei Zhang, Lu Li, Ziheng Zhang
article en

Abstract

Abstract A series of heterotrinuclear carbonyl clusters TiNi2(CO)n– (n = 3–5) have been produced by a laser sputtering supersonic cluster ion source and probed by a velocity-map photoelectron imaging spectrometer. Theoretical calculations have been executed to probe the structures and assist the experimental spectral assignments. At n = 3, an intriguing trigonal pyramidal Ti–Ni–Ni–C motif is formed with two μ2-bridging CO ligands and one μ3-bridging CO ligand, which is retained in the most stable structures of larger clusters. For n = 4 and 5, the additional CO ligands are separately bound to each Ni atom in a terminal coordination mode. C–O bond activation is found to increase systematically with the binding motif of metal–CO coordination: terminal < μ2-bridging < μ3-bridging coordination. The present findings elucidate the bonding mechanism in the heteronuclear metal clusters at the molecular level and provide microscopic insights into metal–CO interactions in heterometallic systems.

Inorganic Chemistry
Dalian Institute of Chemical Physics (CN), Ludong University (CN), Chinese Academy of Sciences (CN), Anyang Normal University (CN), Dalian Maritime University (CN), Liaoning Police College (CN)
National Natural Science Foundation of China, Chinese Academy of Sciences, Ministry of Science and Technology of the People's Republic of China, Natural Science Foundation of Liaoning Province, Natural Science Foundation of Henan Province, Natural Science Foundation of Shandong Province, Dalian Institute of Chemical Physics
Openalex Percentile: Top 28%
Inorganic Chemistry and Materials
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