DFT-Based theoretical investigation of 6-Amino-5-nitro-1,3-dimethyluracil (ANDMU)
Abstract
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.
Keywords
Ethical Statement
No ethical approval is required for this research.
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