Complex Featuring Two Double Dative Bonds Between Carbon(0) and Uranium

CCS CHEMISTRY(2022)

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摘要
The uranyl with two U=O double bonds is a well-known and predominant form of uranium in the environment, but the carbon-based analog with two U=C double bonds has rarely been synthesized. Here, we describe the formation of an unprecedented uranium complex [(PyPh2P)(2)C](2)UCl2](2+)center dot 2(BPh4-) from the reaction of UCl4 with carbodiphosphorane in the presence of NaBPh4. The nature of the U-C bonds was revealed by density functional theory calculations, which show that the 5f and 6d orbital electrons of uranium are remarkably involved in the U=C double bonds. The inspection of the bonding characteristics with an energy decomposition analysis suggests that the uranium-ligand bond may be alternatively described with double dative bonds [C paired right arrows U paired left arrows C] or strong electron-sharing pi bonds and weak s bonds. [GRAPHICS]
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关键词
uranium, carbone, uranium-carbon double bond, carbodiphosphorane, DFT calculations
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