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

doi:10.1038/s42004-024-01110-9

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

Chair of Inorganic and Organometallic Chemistry

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

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 Ni_6+xGa_6+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 language	English
Article number	29
Journal	Communications Chemistry
Volume	7
Issue number	1
DOIs	https://doi.org/10.1038/s42004-024-01110-9
State	Published - Dec 2024

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Muhr, M., Stephan, J., Staiger, L., Hemmer, K., Schütz, M., Heiß, P., Jandl, C., Cokoja, M., Kratky, T., Günther, S., Huber, D., Kahlal, S., Saillard, J. Y., Cador, O., Da Silva, A. C. H., Da Silva, J. L. F., Mink, J., Gemel, C., & Fischer, R. A. (2024). Assignment of individual structures from intermetalloid nickel gallium cluster ensembles. Communications Chemistry, 7(1), Article 29. https://doi.org/10.1038/s42004-024-01110-9

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title = "Assignment of individual structures from intermetalloid nickel gallium cluster ensembles",

abstract = "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.",

author = "Maximilian Muhr and Johannes Stephan and Lena Staiger and Karina Hemmer and Max Sch{\"u}tz and Patricia Hei{\ss} and Christian Jandl and Mirza Cokoja and Tim Kratky and Sebastian G{\"u}nther and Dominik Huber and Samia Kahlal and Saillard, {Jean Yves} and Olivier Cador and {Da Silva}, {Augusto C.H.} and {Da Silva}, {Juarez L.F.} and Janos Mink and Christian Gemel and Fischer, {Roland A.}",

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doi = "10.1038/s42004-024-01110-9",

language = "English",

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Muhr, M, Stephan, J, Staiger, L, Hemmer, K, Schütz, M, Heiß, P, Jandl, C, Cokoja, M, Kratky, T, Günther, S, Huber, D, Kahlal, S, Saillard, JY, Cador, O, Da Silva, ACH, Da Silva, JLF, Mink, J, Gemel, C & Fischer, RA 2024, 'Assignment of individual structures from intermetalloid nickel gallium cluster ensembles', Communications Chemistry, vol. 7, no. 1, 29. https://doi.org/10.1038/s42004-024-01110-9

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T1 - Assignment of individual structures from intermetalloid nickel gallium cluster ensembles

AU - Muhr, Maximilian

AU - Stephan, Johannes

AU - Staiger, Lena

AU - Hemmer, Karina

AU - Schütz, Max

AU - Heiß, Patricia

AU - Jandl, Christian

AU - Cokoja, Mirza

AU - Kratky, Tim

AU - Günther, Sebastian

AU - Huber, Dominik

AU - Kahlal, Samia

AU - Saillard, Jean Yves

AU - Cador, Olivier

AU - Da Silva, Augusto C.H.

AU - Da Silva, Juarez L.F.

AU - Mink, Janos

AU - Gemel, Christian

AU - Fischer, Roland A.

PY - 2024/12

Y1 - 2024/12

N2 - 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.

AB - 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.

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SN - 2399-3669

VL - 7

JO - Communications Chemistry

JF - Communications Chemistry

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ER -

Assignment of individual structures from intermetalloid nickel gallium cluster ensembles

Abstract

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