| Abstract
| - The solid- and gas-phase structures of 1,1‘-di-tert-butylferrocene and isopropylferrocene have been analyzed by a combination of X-ray crystallographic, electron diffraction, molecular mechanics, and DFT techniques.
- The molecular structures of 1,1‘-di-tert-butylferrocene (1) and isopropylferrocene (2) havebeen examined by solid-state X-ray crystallography, gas-phase electron diffraction, and DFTand molecular mechanics calculations. Whereas the solid-state structure of 1 has crystallographically imposed staggered C2h symmetry, electron diffraction and calculations supporta mixture of C2 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 bycalculations. The molecular mechanics analysis may be extended to other alkylferrocenederivatives.
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