A number of hexaarylbenzene compounds were studied theoretically, in order to compare energy changes as a result of the toroidal delocalization effect that is characteristic of all these species. The energy was studied taking advantage of locally designed isodesmic reactions. Results indicate that the amount of aromaticity manifested by each substituent is a factor that should be considered when assessing the quantity of energy dissipated from each aromatic center. The influence of different substituents on electronic delocalization is also analyzed, as well as the role played by their frontier molecular orbitals.
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.
By means of flat-heterojunction structures based on small semiconductor molecules (MSCs), an analysis of the indium(III) phthalocyanine chloride (In(III)PcCl) film as a constituent of optoelectronic devices was performed. The study included the behavior of In(III)PcCl playing three different roles: a donor species, an electronic acceptor, and a hole layer carrier. The flat-heterojunction structures were prepared by vacuum deposition method that permits a controlled layer-by-layer growth of high purity films. The investigated structures were characterized by scanning electron microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDS), UV-vis spectroscopy and optical bandgaps were obtained by Tauc's and Cody's methods. As the structures exhibit a large spectral absorption in the visible range, they were incorporated into flat-heterojunction devices based on flexible and rigid substrates. However, during the synthesis of those structures, the disperse heterojunction arrangement was found and indeed it showed to be more efficient than the initial flat-heterojunction. In order to complement these results, disperse heterojunction arrangement structure as well as its bandgap value were obtained by DFT calculations. Finally, the electronic behavior of both fabricated devices, disperse heterojunction and flat-heterojunction were compared.
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