Theoretical design and exploration of low-valent uranium metallocenes via manipulating cyclopentadienyl substituent
Computational and Theoretical Chemistry（2021）
Abstract
Relativistic DFT calculations recognized the regularity of geometric/electronic, electron-transfer, bonding and redox properties as well as their relationship for a series of low-valent uranium metallocenes while tuning the substituent of cyclopentadienyl ligands.
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Key words
Uranium(II) metallocene,Ligand manipulation,Electronic and bonding properties,Redox mechanism,Relativistic DFT
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