Property prediction of charge transport for multi-halogen-substituted pyrene by density functional theory calculation

A series of reorganization energies of multi-halogen-substituted pyrenes were calculated by the density functional theory method [B3LYP/6-31++G(d,p)]. The reorganization energies decreased in the order of substituted halogen species, that is, fluorine, chlorine, and bromine. Among the bromine-substi...

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