Dimeric aza-BODIPY and Dichloro-aza-BODIPY: A DFT Study

Authors : Mehmet Emin ÇINAR

Pages : 388-402

Doi:10.35378/gujs.846075

View : 16 | Download : 5

Publication Date : 2022-06-01

Article Type : Research Paper

Abstract :Density functional theory insert ignore into journalissuearticles values(DFT); computations were performed to unveil the electronic structures and the Kohn-Sham Molecular Orbitals insert ignore into journalissuearticles values(MOs); of the dimeric aza-BODIPY molecule and its chlorinated form. The optimized conformation of dimers is well in alignment with the one provided in the literature. The HOMO LUMO gap of dichloro-derivative is smaller than that of the dimeric aza-BODIPY molecule by 35.0 meV. The predicted HOMO energies of -6.40 and -6.60 eV point out the good stabilities of both compounds. They were reported to demonstrate bathochromic shifts of 40 and 57 nm compared to their monomers substituted by H and Cl, respectively. The intriguing photophysical behaviors of these molecules were investigated by conducting the Tamm-Dancoff density functional theory insert ignore into journalissuearticles values(TDA-DFT); calculations. The   max values emerge from the HOMO-1  -> LUMO+1 insert ignore into journalissuearticles values(83-86%); transitions, whereas the low energy transitions arise from HOMO  ->  LUMO insert ignore into journalissuearticles values(89%);. Therefrom predicted ELUMO -> HOMO of the dimeric aza-BODIPY and dichloro-derivative are 1.89 and 1.87 eV, respectively, which are matching well with the reported literature values.
Keywords : Dimeric aza BODIPY, Computation TDA, DFT, NBO Analysis, Optoelectronic property