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Five new derivatives of 4,6-di(thiophen-2-yl)pyrimidine (DTP) were designed by structural modification with the aim to tune the electro-optical and charge transfer properties. The effect of oligocene and oligocenothiophene incorporation/substitution was investigated on various properties of interests. The smaller hole reorganization energy revealed that compounds 1-5 might be good hole transfer contenders. The smaller hole reorganization energy of newly designed five DTP derivatives than the pentacene showed that prior compounds might be good/comparable hole transfer materials than/to that of pentacene. The computed electron reorganization energy of DTP derivatives 1-5 are 124, 185, 93, 95 and 189 meV smaller than the meridional-tris (8-hydroxyquinoline) aluminum (mer-Alq3) illuminating that electron mobility of these derivatives might be better/comparable than/to referenced compound.
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