Conformational properties of substituted ferrocenes: Experimental and theoretical studies of the molecular structures of 1,1 '-di-tert-butylferrocene and isopropylferrocene

C A Morrison, S F Bone, D W H Rankin, H E Robertson, S Parsons, R A Coxall, S Fraser, J A S Howell, P C Yates, N Fey

Research output: Contribution to journalArticle (Academic Journal)

22 Citations (Scopus)


The molecular structures of 1,1'-di-tert-butylferrocene (1) and isopropylferrocene (2) have been examined by solid-state X-ray crystallography, gas-phase electron diffraction, and DFT and molecular mechanics calculations. Whereas the solid-state structure of 1 has crystallographically imposed staggered C-2h symmetry, electron diffraction and calculations support a mixture of C-2 eclipsed isomers. The eclipsed ring-ring and the:ring-isopropyl conformations found for 2 are essentially identical in the solid and gas phase and are supported by calculations. The molecular mechanics analysis may be extended to other alkylferrocene derivatives.

Original languageEnglish
Pages (from-to)2309-2320
Number of pages12
Issue number11
Publication statusPublished - 28 May 2001

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