Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)–Cyclobutadiene Complex

Wong, Zeng Rong; Schramm, Tim K.; Loipersberger, Matthias; Head‐Gordon, Martin; Toste, F. Dean

doi:10.1002/anie.202202019

Title: Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)–Cyclobutadiene Complex

Journal Article · Wed Mar 30 00:00:00 UTC 2022 · Angewandte Chemie (International Edition)

DOI: https://doi.org/10.1002/anie.202202019 · OSTI ID:1963444

Wong, Zeng Rong ^[1]; Schramm, Tim K. ^[2]; Loipersberger, Matthias ^[1];

^[3];

^[3]

Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); RWTH Aachen Univ. (Germany)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Understanding the bonding of gold(I) species has been central to the development of gold(I) catalysis. Herein, we present the synthesis and characterization of the first gold(I)-cyclobutadiene complex, accompanied with bonding analysis by state-of-the-art energy decomposition analysis methods. Analysis of possible coordination modes for the new species not only confirms established characteristics of gold(I) bonding, but also suggests that Pauli repulsion is a key yet hitherto overlooked element. Additionally, we obtain a new perspective on gold(I)-bonding by comparison of the gold(I)-cyclobutadiene to congeners stabilized by p-, d-, and f-block metals. Consequently, we refine the gold(I) bonding model, with a delicate interplay of Pauli repulsion and charge transfer as the key driving force for various coordination motifs. Finally, Pauli repulsion is similarly determined as a significant interaction in Au^I -alkyne species, corroborating this revised understanding of Au^I bonding.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: National Institutes of Health (NIH); National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1963444

Journal Information:: Angewandte Chemie (International Edition), Journal Name: Angewandte Chemie (International Edition) Journal Issue: 22 Vol. 61; ISSN 1433-7851

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Bond theory
Cyclobutadiene
Density functional calculations
Energy decomposition analysis
Gold

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Title: Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)–Cyclobutadiene Complex

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