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- Title
Exploring Spin‐Orbit Effects in a [Cu<sub>6</sub>Tl]<sup>+</sup> Nanocluster Featuring an Uncommon Tl−H Interaction.
- Authors
Hertler, Phoebe R.; Yu, Xiaojuan; Brower, Jordan D.; Nguyen, Thuy‐Ai D.; Wu, Guang; Autschbach, Jochen; Hayton, Trevor W.
- Abstract
Reaction 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.
- Subjects
SPIN-orbit interactions; CLASS A metals; ORBITAL interaction; DENSITY functional theory; NONFERROUS metals; CHEMICAL shift (Nuclear magnetic resonance)
- Publication
Chemistry - A European Journal, 2024, Vol 30, Issue 25, p1
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.202400390