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

Journal Article · · Chemistry - A European Journal
 [1];  [2];  [1];  [1];  [1];  [2]; ORCiD logo [1]
  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
+ Show Author Affiliations

Abstract Reaction of [CuH(PPh 3 )] 6 with 1 equiv. of Tl(OTf) results in formation of [Cu 6 TlH 6 (PPh 3 ) 6 ][OTf] ( [1]OTf] ), which can be isolated in good yields. Variable‐temperature 1 H NMR spectroscopy, in combination with density functional theory (DFT) calculations, confirms the presence of a rare Tl−H orbital interaction. According to DFT, the 1 H 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.

Sponsoring Organization:
USDOE
Grant/Contract Number:
NONE; SC0001136
OSTI ID:
2323578
Journal Information:
Chemistry - A European Journal, Journal Name: Chemistry - A European Journal; ISSN 0947-6539
Publisher:
Wiley Blackwell (John Wiley & Sons)Copyright Statement
Country of Publication:
Germany
Language:
English

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