Molecular structure, frontier molecular orbitals, NBO, MESP and thermodynamic properties of 5,12-dibromo perylene with DFT calculation methods

Murat AKMAN, Ahmet Çağrı ATA, Ümit YİLDİKO, İsmail CAKMAK
2020 International Journal of Chemistry and Technology  
Citation: Akman, M.; Ata, A. C.; Yildiko, Ü.; Cakmak, İ. Int. J. Chem. ABSTRACT Perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) has been used as industrial pigments for many years. This perspective makes it important to determine the synthesis and physical properties of PTCDA derivatives and their functional properties for application as electron acceptors in organic transistors. In the gas phase, the quantum chemical study of the 5,12-dibromoperylene compound was performed using the
more » ... set of LanL2DZ and 6-311G of the density function theory (DFT)-B3LYP method. Because basic set of LanL2DZ and 6-311G of the density function theory (DFT)-B3LYP method are predicted to yield more efficient and verifiable results than others. 1 H-NMR, 13 C-NMR, HOMO-LUMO analysis, dipole moment, molecular electrostatic surface potential (MESP) and natural orbital bond (NBO) analysis of the molecule were carried out. The results were shown with graphs, tables and figures. In the comparison of 1 H-NMR, 13 C-NMR results with the experimental values, B3LYP 6-311G gave more successful results. The nonlinear optical properties of the compound were determined.
doi:10.32571/ijct.695754 fatcat:dznkc27mzrd3tgiydckxavkcuq