Exploring Spin‐Orbit Effects in a [Cu6Tl]+ Nanocluster Featuring an Uncommon Tl−H Interaction

Author:

Hertler Phoebe R.1,Yu Xiaojuan2,Brower Jordan D.1,Nguyen Thuy‐Ai D.1,Wu Guang1,Autschbach Jochen2,Hayton Trevor W.1ORCID

Affiliation:

1. Department of Chemistry and Biochemistry University of California, Santa Barbara Santa Barbara CA 93106

2. Department of Chemistry University at Buffalo State University of New York Buffalo NY 14260

Abstract

AbstractReaction of [CuH(PPh3)]6 with 1 equiv. of Tl(OTf) results in formation of [Cu6TlH6(PPh3)6][OTf] ([1]OTf]), which can be isolated in good yields. Variable‐temperature 1H NMR spectroscopy, in combination with density functional theory (DFT) calculations, confirms the presence of a rare Tl−H orbital interaction. According to DFT, the 1H chemical shift of the Tl‐adjacent hydride ligands of [1]+ includes 7.7 ppm of deshielding due to spin‐orbit effects from the heavy Tl atom. This study provides valuable new insights into a rare class of metal hydrides, given that [1][OTf] is only the third isolable species reported to contain a Tl−H interaction.

Funder

Division of Chemistry

Basic Energy Sciences

Publisher

Wiley

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