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Title: Exploring Spin‐Orbit Effects in a [Cu 6 Tl] + Nanocluster Featuring an Uncommon Tl−H Interaction
Abstract

Reaction of [CuH(PPh3)]6with 1 equiv. of Tl(OTf) results in formation of [Cu6TlH6(PPh3)6][OTf] ([1]OTf]), which can be isolated in good yields. Variable‐temperature1H NMR spectroscopy, in combination with density functional theory (DFT) calculations, confirms the presence of a rare Tl−H orbital interaction. According to DFT, the1H 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.

 
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NSF-PAR ID:
10495250
Author(s) / Creator(s):
 ;  ;  ;  ;  ;  ;  
Publisher / Repository:
Wiley Blackwell (John Wiley & Sons)
Date Published:
Journal Name:
Chemistry – A European Journal
ISSN:
0947-6539
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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