  Push-Pull functional compounds consisting of dicyanorhodanine derivatives
have attracted a lot of interest because their optical, electronic, and charge
transport properties make them useful as building blocks for organic
photovoltaic implementations. The analysis of the frontier molecular orbitals
shows that the vertical transitions of electronic absorption are characterized
as intramolecular charge transfer; furthermore, we show that the analyzed
compounds exhibit bathochromic displacements when comparing the presence (or
absence) of solvent as an interacting medium. In comparison with materials
defined by their energy of reorganization of electrons (holes) as electron
(hole) transporters, we find a transport hierarchy whereby the molecule
(Z)-2-((1,1-Dicyanomethylene)-5-(4-dimethylamino)benzylidene)-1,3-thiazol-4 is
better at transporting holes than molecule
(Z)-2-((1,1-Dicyanomethylene)-5-(tetrathiafulvalene-2-ylidene)-1,3-thiazol-4.
