Theoretical Investigation of Methyl Orange and Methyl Blue Dyes by DFT

The impact of adding a methyl group on the electronic and thermal properties of pure and doped methyl orange (MO) as well as methyl blue (MB) dye molecules was determined in this work using the hybrid functional B3LYP density functional theory. The electron affinity, electronegativity, and ionization energy were computed using the orbital vertical approach. The placement and number of methyl subgroups affected these energies, as revealed by the results. The addition of the methyl group reduced the energy gap, suggesting the creation of novel molecules with distinct electronic configurations. The incorporation of methyl groups into the molecule increases the thermal energy, indicating higher heat capacity and entropy of the dye. Furthermore, the inhibitor with the highest electron transfer percentage is associated with the best inhibition, while the inhibitor with the lowest fraction exhibits the least inhibition efficacy. Overall, the results demonstrated that these dyes interact strongly with other species or molecules, including DNA and cancerous cells. 2024 by Sami Publishing Company.