Molecules of the title compound, C22H20N4O2, are linked by paired C—H⋯O hydrogen bonds into centrosymmetric R22(18) dimers and these dimers are linked into chains by paired C—H⋯π(arene) hydrogen bonds.
A pseudohelical approximation for the calculation of the bandstructures of DNA base homostacks in B conformation is introduced. It consists of choosing a unit cell of only two nucleobases with relative parallel displacement and twist that locally mimic the helical conformation. It is tested employing the extended Hückel method with a unique Wolfsberg-Helmholtz parameter. The resulting bandgaps and ionization potential trend agree well with the ones reported in the literature employing the full screw-axis symmetry and higher levels of theory. The electron and hole effective masses extracted from the bandstructures follow the same trends as the experimentally reported mobilities
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