Abstract
The application of ab initio, density functional theory and molecular mechanical methods to the modelling of metallocenes, particularly ferrocene, is reviewed. Approaches to the representation of the metal-ring pi-bonding in molecular mechanics and the quality of computed results from ab initio and density functional theory serve to illustrate the utility of modelling studies in organometallic chemistry. (C) 1999 Society of Chemical Industry.
| Original language | English |
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| Pages (from-to) | 852-862 |
| Number of pages | 11 |
| Journal | Journal of Chemical Technology and Biotechnology |
| Volume | 74 |
| Issue number | 9 |
| Publication status | Published - Sept 1999 |