Evaluation of experimental and computational studies and docking studies of (2E)-1-(anthracen-9-yl)-3-(4-bromophenyl) prop-2-en-1-one using a DFT method

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 6–31 G 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 chemopreventive 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.