Quantum chemistry calculations of octylferrocene isomers

Octylferrocene isomers could be divided into n-octylferrocene, (2-octyl)-ferrocene, (3-octyl)-ferrocene and (4-octyl)-ferrocene. High purity of n-octylferrocene, (2-octyl)-ferrocene, (3-octyl)-ferrocene and (4-octyl)-ferrocene had never been obtained categorically. In this study, quantum chemistry calculations on octylferrocene were researched. DFT/B3LYP calculations were carried out for structure optimization, vibration analysis and polarity calculations of octylferrocene. The results show that stable conformation of ferrocene group is overlapped and belongs to the D5h group in gas phase. 'Fe' could be seen as a positively charged ion; the sequence of molecular polarity is (4-octyl)-ferrocene>(3-octyl)-ferrocene>(2-octyl)-ferrocene>n-octylferrocene. On the basis, GIAO was used to calculate 13C-NMR and 1H-NMR of octylferrocene.