Abstract
The ground state structures of neutral and anionic Lnn(COT)m (Ln = Ce, Nd, Eu, Ho and Yb; n, m = 1, 2) complexes have been identified by density functional theory. Ln(COT)1,20/- and Ln2(COT)20/- complexes are found to possess sandwich ground state structures in which Ln atoms and COT molecules are alternately stacked except for Nd2COT20/-. Our calculated AEA and VDE values show good agreement with the available experimental values, which validates that our obtained ground state structures are credible. Based on the frontier molecular orbitals, we find that the bond formation between the 4f electrons of Ln atoms and the π clouds of COT molecules is weak. Then, the bond strength within these complexes is further analyzed based on the topological analysis of electron density at bond critical point. By analyzing Hirshfeld charge, we find Lnn(COT)m0/- are charge-transfer complexes with weak bonding feature.
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