A molecular mechanics study on novel Ln(0) π-arene compounds
Authors:
Jingqing Ren and Hanns-Dieter Amberger
Affiliation:
a Department of Chemistry, North Carolina State University, Raleigh, NC 27695-8204 USA
b Institut für Anorganische und Angewandte Chemie, Universität Hamburg, Martin-Luther-King-Platz 6, 2000 Hamburg 13 Germany
Abstract:
To examine the steric effects on the stability of Ln(0) π-arene compounds, molecular mechanics (MMP2) calculations are performed on Gd(η-C6H6)2 and Ln(η-But3C6H3)2 (where Ln is Gd, Yb and Y ). The small potential-well depth ( ≈ 2 kcal mol−1) and the large Gd-C equilibrium distance ( > 3.3 Å) explains the instability of Gd(η-C6H6)2, while the difference in the stability between Gd(η-But3C6H3)2 and Yb(η-But3C6H3)2 can be attributed to the difference in the van der Waalsradii of the two metals and the more contracted 5d orbitals on the Yb atom.