DFT-Based Analysis of 2, 3-dimethyl-2-(3-oxobutyl)-cyclohexanone: Structural, Electronic, Vibrational, and Molecular docking studies for potential anti-cancer applications

The antimicrobial, antibacterial, antioxidant, anti-inflammatory, and anticancer activities of C2D3O (2, 3-dimethyl-2-(3-
oxobutyl)-cyclohexanone) are demonstrated. Through the use of FT-IR, UV-Vis, and DFT methodologies, this study
investigates its medical applications. The B3LYP/6-311++G(d, p) approach was used to examine the molecular electrostatic
potential (MEP), HOMO-LUMO, and geometrical characteristics. High stabilization interactions, including hydrogen
bonding and charge delocalization, were computed in 3TMH molecules using the NBO 3.1 tool. Both single and doublebond
stability was demonstrated by the optimized structure, which was in good agreement with XRD results.A strong
correlation was found between theoretical and experimental vibrational frequencies, with electronic transitions (n→π, n→σ transitions**) identified via TD-DFT. The Veda 04 software confirmed an excellent match between observed and predicted FT-IR spectra. Chemical interactions were examined through ELF-LOL projection mapping, while RDG analysis (using Multiwfn 3.4.1) highlighted strong attraction, repulsion, and weak interactions. Finally, molecular docking of C2D3O with 8D59 demonstrated a binding energy of -4.94 kcal/mol, suggesting potential biomedical applications.