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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 ? 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.
Polarization Mechanisms and Properties of Substituted Ferrocenes. A Comparative Study
The prevalence of solvent effects in heterogeneous catalysis in condensed media has motivated developing theoretical assessments of solvent structures and their interactions with reaction intermediates and transition states. Recommanded Product: 1271-48-3, you can also check out more blogs about1271-48-3
Reference：
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion