A series of molecules (1a-d, 2a-d, 3a-c) with donor-linker-acceptor-linker-donor (D-p-A-p-D) architecture type, having the dimethylacridine (DMA) as a strong electron-donor, a diazine as electron-accepting core and the phenyl as the π-linker, were theoretically studied as potential thermally activated delayed fluorescence (TADF) emitters in organic light-emitting diodes (OLEDs). The effect of the electron-accepting core (pyridazine, pyrimidine or pyrazine) with various linking positions of the phenyl bridge, on the energy gap between the lowest excited singlet and triplet states (ΔEST) of the modeled molecules is investigated using DFT and TD-DFT methods and the level B3LYP/6-31G(d,p) was selected to calculate their photophysical and optoelectronic properties. The present study revealed that i) the all designed molecules have strong exciton binding energies, ii) they emit light in the range 480-540 nm in toluene solvent from a charge transfer state, iii) they exhibit TADF properties because of their small energy gaps (ΔEST<0.3eV). Additionally, the obtained results also indicate that the singlet-triplet energy gap can be effectively fine-tuned by the simple modification of the linking position of the DMA units via the phenyl bridge. Moreover, the NPA analysis shows that the more electron-deficient diazine core induces smaller HOMO-LUMO overlap and smaller DEST energy gap. Finally, the molecules 1c, 2b, 2c and 3b, where the two phenyl bridges are linked at 4,5-, 4,6-, 2,3- and 2,5-positions, respectively of the pyrimidine core, with the lowest ΔEST values should be the more suitable for efficient reverse intersystem crossing (rISC) in the TADF molecules.