Abstract
Following the theme of this special issue, two new compounds, the P-flowers C(16)(PH)(8) and C(16)(PF)(8), are designed by us and subsequently characterized by quantum chemical computations. Their geometries and infrared signatures are analyzed and compared to those of the well-known sulflower C(16)S(8). Their electronic structure and aromaticity are examined using the electron localization function (ELF) and also by the total and partial densities of state (DOS). Both C(16)(PF)(6) and C(16)(PH)(8) molecules exhibit small energy barrier of electron injection (Φ(e) = 0.33 eV for the gold electrode for the former, and Φ(e) = 0.1 eV for the calcium electrode for the latter), remarkably low reorganization energy and high rate of electron hopping. Thus, both theoretically designed P-flower molecules are predicted to be excellent candidates for organic n-type semiconductors.
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