In order to propose new organic materials for organic light-emitting diodes (OLEDs) applications, The quantum chemical calculations have been performed on four molecules M0 ((2E, 2’E)-1, 1’ (selenobis (4, 1phenylene)) bis (bis (3-(4-chlorophenyl) prop-2en-1-one)), M1 ((2E, 2’E)-1, 1’ (thiobis (4, 1phenylene)) bis (bis (3-(4-chlorophenyl) prop-2en-1-one)), M2 ((2E, 2’E)-1, 1’ (oxybis (4, 1phenylene)) bis (bis (3-(4-chlorophenyl) prop-2en-1-one)), M3 ((2E, 2’E)-1, 1’ (azanediylbis (4, 1phenylene)) bis (bis (3-(4-chlorophenyl) prop-2en-1-one)).The principal objective of this work is to study the effect of Chalcogen (O, S, and Se) and nitrogen (N) on geometrical, electronic, optical, and charge transfer properties of these compounds by setting their ionization potentials (IP), their electron affinities (EA), their chemical reactivity indices, their reorganization energies, their electrostatic potential as well as the nonlinear optical (NLO) properties. The geometry of these studied compounds was obtained after optimization in their fundamental states by using the functional density theory (DFT) with the B3LYP method and the basis set 6-311G (d, p).  The studied parameters determined from the most stable conformation of each studied molecule. The time-dependent density theory method TD-DFT-B3LYP 6-311G (d, p) was used for the study of absorption. The results of the theoretical calculations show that the mentioned parameters above are affected by the change of atoms O, S, Se, and NH. The smaller hole and electron reorganization energies of these molecules suggest possible use in OLEDs.