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Abstrak
The present paper addresses the electronic structure of various proposed compounds derived from the anthracene molecule, intended for use in photovoltaic applications as dye-sensitized solar cells. The compounds under investigation were initially designed using the Gauss View 5.0.8 software and subsequently optimized through the B3LYP-DFT hybrid functional in conjunction with the 6-31G basis sets within the Gaussian 09 program suite, aimed at examining and analyzing the ground state and spectroscopic characteristics of these compounds. The DFT methodology wasemployed to investigate the properties of the excited states of the compounds studied. The findings indicated that a satisfactory relaxation was achieved for the compounds utilizing the DFT theoretical approach. The computed values for the geometrical parameters and the virial ratio of the compounds align well with experimental data and other theoretical analyses. The total energy remains unaffected by the positioning of identical subgroups within the compounds; rather, it is solely contingent upon the electron count in each compound. The calculations revealed that the compounds under study exhibit a destabilization of the LUMO and a stabilization of the HOMO, with both parameters undergoing significant alterations, suggesting that different structural configurations play crucial roles in the electronic properties. The influence of symmetry and the arrangement of aromatic rings affects the calculations of HOMO and LUMO. The results concerning the energy gap indicated that the introduction of double and triple carbon-carbon bonds between the anthracene backbone and the phenyl rings on both the donor and acceptor sides, along with the presence of electron-withdrawing NO subgroups in the compounds, leads to a reduction in the band gap of the compounds. Consequently, an increase in the conjugation length of the compounds facilitates their participation in charge transfer processes.