Metal–Metal Bonding in Tri‐Actinide Clusters: A DFT Study of [An3Cl6]z (z=1–6) and [An3Cl6Cp3]z (z=−2–+3; An=Ac, Th, Pa, U, Np, Pu)
Josef Tomeček,
Stephen T. Liddle,
Nikolas Kaltsoyannis
Abstract:The actinide–actinide bonding in tri‐actinide clusters [An₃Cl₆]ᶻ (An = Ac–Pu, z = 1–6) and [An₃Cl₆Cp₃]ᶻ (z =−2–+3; Cp = (η5‐C5H5)) is studied using density functional theory. We find 3‐centre bonding similar to the tri‐thorium cluster [{Th(η⁸‐C₈H₈)(μ₃‐Cl)₂}₃{K(THF)₂}₂]∞, as we previously reported (Nature 2021, 598, 72–75). The population of 3‐centre molecular orbitals (3c‐MOs) by zero, one or two electrons correlates with shortening of the An–An bond lengths, which also decrease with increasing actinide atomic… Show more
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