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

Research output: Contribution to journalReview article (Academic Journal)

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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 languageEnglish
Pages (from-to)852-862
Number of pages11
JournalJournal of Chemical Technology and Biotechnology
Volume74
Issue number9
Publication statusPublished - Sep 1999

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