POLARIZATION MECHANISMS AND PROPERTIES OF SUBSTITUTED FERROCENES - A COMPARATIVE-STUDY

The polarizability, alpha, and second hyperpolarizability, gamma, of some ferrocene derivatives are determined by using an optimized semiempirical approach. The bonding in ferrocene has been investigated through the study of the above polarization properties. The results from the ferrocene derivatives have been correlated with the corresponding substituted benzenes. Scales have been presented, where the derivatives are classified according to their polarization properties. The effect of delocalized pi electrons, charge transfer, and geometry variations on alpha and gamma are commented upon. Selected results of various other properties (e.g., the first hyperpolarizability) are used to demonstrate that some mechanisms (e.g., charge transfer) and changes in geometry may have widely different effects on the molecular properties. Common trends and patterns of behavior are recognized and discussed. The reported results are in good agreement with the experimentally determined ones.