Honours Projects 2010

Dr David Wilson

Molecular properties of metallocenes

The 50th anniversary of the discovery of ferrocene has recently been celebrated. Surprisingly, it has taken this long for an accurate calculation of the equilibrium geometry! Our group is involved in investigating properties of this fascinating molecule, as well as new sandwich compounds. Many of the basic properties (including NMR) of this well-known molecule are still not accurately known, either from experiment or theory. This project uses the GAUSSIAN and DALTON programs in a collaborative project with researchers in Italy, UK, Norway and Sweden.