SCF-X~α-SW Calculations on lanthanide metallocenes I: Cp~2Sm, Cp~2Yb and Cp~3Sm

Abstract

SCF-Xa-SW calcns. are carried out on Cp2Sm, Cp2Yb and Cp3Sm; both the nonrelativistic and relativistic schemes have been tried. The bonding pictures are discussed from interactions of the orbitals, the orbital maps and the populations. In Cp2Ln (Ln = Lanthanide) there are little differences in the levels of which orbitals involve dominantly Cp components between the two schemes, but due to relativistic indirect effect, Ln 4f level rises up notably, which is consistent with the experimental results that Cp2Ln is easily oxidized. Ln orbital components for the bonding orbitals of Cp2Ln are in the order d>f>p>s, those of Cp3Ln are f>d>p>s. Comparing each other, s, p and d components vary a little bit but f one decreases in Cp2Ln. Therefore the covalent bonding strength of Cp2Ln is evidently weaker than those of Cp3Sm and LnF3.

Key words: CALCULATION, CYCLOPENTADIENE, MOLECULAR ORBIT, CHEMICAL BONDS, RARE EARTH COMPOUNDS, RELATIVITY THEORY, NONRELATIVISTIC, SCHEME

CLC Number:

O627
O641

Cite this article

MIN XINMIN. SCF-X~α-SW Calculations on lanthanide metallocenes I: Cp~2Sm, Cp~2Yb and Cp~3Sm[J]. Acta Chimica Sinica, 1992, 50(5): 449-455.

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稀土夹心化合物的SCF-X~α-SW研究 I: Cp~2Sm, Cp~2Yb 和Cp~3Sm