The atomic electronic properties of two Schiff base Pt-salophen structures, with H and Br substitution atoms are studied using DFT/TDDFT computational calculation methods. Also, based on the quantum atoms-in-molecules theory (QTAIM), the atomic basin properties of these molecular systems are investigated. QTAIM analysis results show that these molecules can be grouped into donor-like and acceptor-like sections. Intra-molecular charge and thus energy transfer efficiency for each molecular systems are also studied, using the local contour map of the atomic electronic densities. In addition, these two structures have been synthesized and the absorption property of the molecular structures have been investigated. Finally, using these Schiff base Pt-salophen complexes (as an emitter layer), two different types of organic light emitting devices (OLEDs) have been fabricated. This study's results show that there is a good agreement between the theoretical analysis derived via QTAIM analysis and the experimental results of the fabricated devices. These results provide a new approach of the QTAIM analysis to be applied in investigation of organic materials used in OLED optoelectronic devices .
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