2024
DOI: 10.1021/jacs.4c09888
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Structural and Theoretical Assessment of Covalency in a Pu(III) Borohydride Complex

Joshua C. Zgrabik,
Daniel J. Lussier,
Rina Bhowmick
et al.

Abstract: Despite the discovery of actinide borohydride complexes over 80 years ago, no plutonium borohydride complexes have been structurally validated using single-crystal X-ray diffraction (XRD). Here we describe Pu 2 (H 3 BP t Bu 2 BH 3 ) 6 , the first example of a Pu(III) borohydride complex authenticated by XRD and NMR spectroscopy. Theoretical calculations (DFT, EDA, and QTAIM) and experimental comparisons of metal−boron distances suggest that metal−borohydride covalency in M 2 (H 3 BP t Bu 2 BH 3 ) 6 complexes g… Show more

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