Probing the magnetizability distribution of ferrocene as determined via anisotropic contributions to the NMR shielding and its application to several substituted ferrocenes

Abstract

Molecular magnetic anisotropies of ferrocene derivatives are derived from solution-state measurements of the Cotton–Mouton and Kerr constants. A calculation is presented of chemical shifts induced at the hydrogen and carbon nuclei, arising from the experimental magnetic anisotropy. Ferrocene, ruthenocene and analogously substituted benzenes were also examined. Comparisons of the chemical shifts were used to probe the effects of metal–carbon bonding in the metallocenes. The experimental chemical shifts for pentamethylferrocene have been interpreted, allowing for magnetic anisotropy contributions, to give carbon atom charges that are in close agreement with predictions from the measured electric dipole moment.