Computational studies of some newly synthesized Perylene Tetracarboxylic Diimides (PTCDIs)\n
PTCDIs are largely studied as they demonstrate great molar absorption factor and fluorescence has great quantum, exhibit good photochemical and thermal stabilities as well as good electrical presentation. They also show a direct band gap transition. Here in this paper, two new symmetrical PTCDIs are discussed namely N,N?-Bis(2-amino-4,6-dimethylpyrimidine)perylene-3,4,9,10-tetracarboxylic diimide and N,N?-bis(2-aminopyridine)perylene-3,4,9,10-tetracarboxylic diimide represented as AD-PTCDI and AP-PTCDI respectively. The compounds were synthesized by the simple condensation reaction of Perylene-3, 4, 9, 10-Tetra Carboxylic Dianhydride (PTCDA) and with suitable amines in molten imidazole. Computational studies were carried out for the synthesized compounds in order to get a better understanding of their structures. This paper aims at the computational studies such as optimized geometry, HOMO-LUMO studies, NMR shielding study, theoretical FT-IR analysis as well as Natural Bonding Orbital (NBO) analysis. The band gap for the compounds was found to be 2.59 and 2.80 eV respectively. The efficiency of these materials for use in organic electronic industry can hence be determined.
PTCDIs, Optimized geometry, NMR shielding analysis, Mulliken charge transfer study, NBO analysis.