DFT-Based theoretical investigation of 6-Amino-5-nitro-1,3-dimethyluracil (ANDMU)

This study provides a comprehensive theoretical investigation of the electronic structure, spectroscopic properties, and chemical reactivity sites of the 6-Amino-5-nitro-1,3-dimethyluracil (ANDMU) molecule, laying the groundwork for future experimental applications in materials science and pharmaceutical chemistry. ANDMU is a nitro-substituted uracil derivative with significant potential in pharmaceutical and materials science applications due to its unique electronic and structural features. In this work, the molecular geometry, electronic structure (HOMO-LUMO gap, band energy), and spectroscopic properties (FT-IR, NMR, UV-Vis) of ANDMU were investigated using density functional theory (DFT) calculations. The optimized planar geometry reveals strong π-conjugation, while the wide HOMO-LUMO gap (5.662 eV) indicates high chemical stability and insulating behavior. Vibrational spectroscopy confirms characteristic functional group peaks (nitro about 1350-1550 cm-1, amino about 3300–3500 cm-1), and NMR and UV-Vis analyses provide insights into intramolecular charge transfer. The presence of amino and nitro groups suggests potential biological activity, making this compound a promising candidate for potential drug scaffold development. Beyond pharmaceutical applications, uracil derivatives may also find use in materials science. The molecular electrostatic potential (MEP) map highlights reactive sites for electrophilic/nucleophilic interactions. These results support the dual-use potential of ANDMU in drug design and in the development of materials such as organic semiconductors and fluorescent probes.