期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 61, 期 22, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202202019
关键词
Bond Theory; Cyclobutadiene; Density Functional Calculations; Energy Decomposition Analysis; Gold
资金
- German Academic Scholarship Foundation
- National Institutes of Health [5U01GM121667]
- NIH [S10OD024998]
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
- U.S. National Science Foundation [CHE-1955643]
This study reports the synthesis and characterization of a gold(I)-cyclobutadiene complex and analyzes its bonding using state-of-the-art energy decomposition analysis methods. The findings refine the gold(I) bonding model by highlighting the importance of Pauli repulsion and charge transfer as the key driving forces for different coordination motifs.
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. 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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