Abstract
The simulated structure of 9,10-bis(methylthio)anthracene (1) has been compared with experimental parameters, then by applying the same methodology crystal structures of designed derivatives 9,10-bis(trifluoromethylthio)anthracene (2), 9,10-bis(methylselleno)anthracene (3) and 9,10-bis(trifluoromethylselleno)anthracene (4) have been simulated. By employing a diabatic model and a first-principle direct method, we have investigated carrier transport properties. The reorganization energies have been computed at the DFT (B3LYP/6-31G*) level. The transfer integrals have been calculated for a wide variety of nearest-neighbor charge transfer pathways. The reorganization energies and transfer integrals showed that 1, 3, and 4 would be good both for hole and electron transport and 2 hole transfer material. The 2 and 4 derivatives would enhance the photostability as well.
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