Which Is The Best Sandwich Compound? Hexaphenylbenzene Substituted By Sandwich Compounds Bearing Sc, Cr, and Fe

The electronic properties of nine different hexaarylbenzene molecules substituted by sandwich compounds have been studied by applying density functional theory. Different structures and the particular electron donor power of these systems have been considered in order to analyze their oxidant capacity, using bis­(ciclopentadienyl) scandium, ferrocene, and bis­(benzene)chromium as sandwich compounds. Both monometallic and bimetallic combinations are investigated. According to the ionization energies and electron affinities, compounds with Cr are nucleophiles and represent the best electron donors, whereas compounds with Sc are electrophiles and represent the best electron acceptors. The worse electron donor or acceptor is hexakis­(4-ferrocenyl phenyl) benzene. This is very significant, as it implies that the very well-known electronic properties of hexakis­(4-ferrocenyl phenyl) benzene can be improved by substituting with other metals, such as Sc and Cr. This suggests several possible applications for these compounds