Studies of structures of lanthanide complexes with planar tetracoordinate carbons

LIU Fang, ZHANG Congjie

PDF(3051 KB)
Welcome to visit Journal of Shaanxi Normal University(Natural Science Edition)!
Journal of Shaanxi Normal University(Natural Science Edition) ›› 2018, Vol. 46 ›› Issue (5) : 56-64.

Studies of structures of lanthanide complexes with planar tetracoordinate carbons

  • LIU Fang, ZHANG Congjie*
Author information +
History +

Abstract

Using density functional theory (DFT), the structures, stability, chemical bonding and aromaticity of lanthanide complexes bearing the derivatives of 1-borabicyclo1.1.0but-2(3)-ene (1BB) and 2-borabicyclo1.1.0but-1(3)-ene (2BB), (bis-1BB)LnCl3 and (bis-2BB)LnCl3 (Ln=Sc, Y, La, Nd, Sm, Dy, Ho, Yb and Lu), have been investigated. Calculated results indicate that bis-1BB and bis-2BB can coordinate with LnCl3 to form stable lanthanide complexes. The lengths of Ln—C and Ln—N bonds in (bis-1BB)LnCl3 and (bis-2BB)LnCl3, as well as the electron density and Laplacian values of Ln—C and Ln—N bonds in (bis-1BB)LnCl3 and (bis-2BB)LnCl3 show that Ln—C and Ln—N have covalent bond characteristic, in which the distances of Ln—C and Ln—N bonds in (bis-1BB)LnCl3 and (bis-2BB)LnCl3 (Ln=Sc, Y, La, Sm and Lu) are close to those of in (bis-NHC)LnCl3. Thus, the bis-1BB and bis-2BB are analogous to the well-established bis-NHC. The NICS(0) values in the centers of the three- and six-membered rings of these lanthanide complexes show that the three- and six-membered rings have strong aromaticity. In particular, (bis-1BB)LnCl3 and (bis-2BB)LnCl3 complexes are thermodynamically favorable to be formed and contain two planar tetracoordinate carbons (ptCs). Thus, a family of novel stable lanthanide complexes with ptC is theoretically obtained.

Key words

density functional theory / lanthanide complexes / planar tetracoordinate carbon / stability

Cite this article

Download Citations
LIU Fang, ZHANG Congjie. Studies of structures of lanthanide complexes with planar tetracoordinate carbons. Journal of Shaanxi Normal University(Natural Science Edition). 2018, 46(5): 56-64

References

PDF(3051 KB)

Accesses

Citation

Detail

Sections
Recommended

/