Abstract
This study presents both experimental and computational analyses of the molecular structure, electronic properties, and other characteristics of (2E)-1-(anthracen-9-yl)-3-(4-bromophenyl)prop-2-en-1-one (ANC2). The density functional theory (DFT) method, known for its cost-effectiveness, was employed to optimize the molecular structure and calculate structural properties using the B3LYP functional with the 6-31+G and 6-31G basis sets. Vibrational spectra were analyzed, with precise assignments made based on potential energy distribution, showing high agreement between measured and computed spectra. Additionally, the study explores the cancer-fighting properties of the compound and includes spectral and quantum chemical calculations, as well as tests such as RDG, HOMO-LUMO, ELF, MEP, ADMET, and MAC.
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