Abstract:The electronic properties and chemical bonding of the C6H6:LnO (Bz:LnO) adducts have been investigated by density functional theory (DFT) calculations. Two types (I and II) of Bz:LnO adducts are formed upon trapping LnO by the benzene molecule. In type I, the benzene molecule is coordinated to the Ln atom in a η6‐coordination mode with the LnO perpendicular to the ring center, while in type II the LnO is inclined with respect to the ring plane. In type II adducts, the benzene molecule undergoes significant str… Show more
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