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

Molecular magnetic anisotropies of ferrocene derivatives are derived from s olution-state measurements of the Cotton-Mouton and Ken: constants. A calcu lation is presented of chemical shifts induced at the hydrogen and carbon n uclei, arising from the experimental magnetic anisotropy. Ferrocene, ruthen ocene and analogously substituted benzenes were also examined. Comparisons of the chemical shifts were used to probe the effects of metal-carbon bondi ng in the metallocenes. The experimental chemical shifts for pentamethylfer rocene have been interpreted, allowing for magnetic anisotropy contribution s, to give carbon atom charges that are in close agreement with predictions from the measured electric dipole moment.