Assignment of individual structures from intermetalloid nickel gallium cluster ensembles

Maximilian Muhr, Johannes Stephan, Lena Staiger, Karina Hemmer, Max Schütz, Patricia Heiß, Christian Jandl, Mirza Cokoja, Tim Kratky, Sebastian Günther, Dominik Huber, Samia Kahlal, Jean Yves Saillard, Olivier Cador, Augusto C.H. Da Silva, Juarez L.F. Da Silva, Janos Mink, Christian Gemel, Roland A. Fischer

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Poorly selective mixed-metal cluster synthesis and separation yield reaction solutions of inseparable intermetalloid cluster mixtures, which are often discarded. High-resolution mass spectrometry, however, can provide precise compositional data of such product mixtures. Structure assignments can be achieved by advanced computational screening and consideration of the complete structural space. Here, we experimentally verify structure and composition of a whole cluster ensemble by combining a set of spectroscopic techniques. Our study case are the very similar nickel/gallium clusters of M12, M13 and M14 core composition Ni6+xGa6+y (x + y ≤ 2). The rationalization of structure, bonding and reactivity is built upon the organometallic superatom cluster [Ni6Ga6](Cp*)6 = [Ga6](NiCp*)6 (1; Cp* = C5Me5). The structural conclusions are validated by reactivity tests using carbon monoxide, which selectively binds to Ni sites, whereas (triisopropylsilyl)acetylene selectively binds to Ga sites.

Original languageEnglish
Article number29
JournalCommunications Chemistry
Issue number1
StatePublished - Dec 2024


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