Experimental and DFT study of 2-ferrocenylpropan-2-ol cyclodimerization products

Abstract

1,1′-(1-Ferrocenyl-1,3,3-trimethylpropane-1,3-diyl)ferrocene and 1,2-(1-ferrocenyl-1,3,3-trimethylpropane-1,3-diyl)ferrocene are formed as cyclodimeric products during the synthesis of β-ferrocenyl carbinols, in relative ratios which depend on the reaction conditions. Their ratios and stabilities are examined, and calculated at the BP86 level of theory and several different isomers of the homoannular product were examined by DFT calculations.