Organometallic molecular modelling – the computational chemistry of metallocenes: a review

✍ Scribed by Natalie Fey

• Publisher: Wiley (John Wiley & Sons)
• Year: 1999
• Tongue: English
• Weight: 163 KB
• Volume: 74
• Category: Article
• ISSN: 0268-2575
• DOI: 10.1002/(sici)1097-4660(199909)74:9<852::aid-jctb131>3.0.co;2-t

✦ Synopsis

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 p-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.