Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

In this study, 4,6-Di (9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C1), 4,6-bis (3,6-di-tert-butyl-9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C2), 4,6-bis (3,6-dimethoxy-9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C3) compounds were optimized at the B3LYP/6-31G(d) level. Energy densities of frontier molecular orbitals were investigated with molecular properties. Vertical ionization potentials (IPv), adiabatic ionization potential (IPa) (in eV), vertical electron affinity (EAv), adiabatic electron affinity (EAa), the hole reorganization energy (?h )and electron reorganization energy (?e ) were calculated (in eV)for C1, C2 and C3 compounds. ?e values of the C1 and C3 compounds are 0.29 and 0.30 eV and the ?h value is 0.18 and 0.20 eV, respectively.It can be said that the C1 and C3 compounds are not suitable as an electron bearing layers (ETL) material since its ?e values are greater than 0.276 eV and that its ?h value is less than 0.290 eV, so they are a suitable material for the hole bearing layers (HTL). The C2 compound is suitable for both ETL and HTL materials.