Quantum Chemical computation and Vibrational spectral Investigation of 1-Acetyl-2-(4-benzyloxy-3-methoxyphenyl)cyclopropane for Drug Design Applications

Abstract

In this study, quantum chemical and vibrational spectroscopic investigations were carried out on 1-Acetyl-2-(4-benzyloxy-3-methoxyphenyl)cyclopropane to explore its potential relevance in drug design applications. The molecular geometry was optimized using Density Functional Theory (DFT) at the B3LYP/6-311++G(d,p) level, and key electronic properties such as HOMO-LUMO energies, global reactivity descriptors, and molecular electrostatic potential (MEP) maps were analyzed to evaluate the compound’s chemical stability and reactive sites. Vibrational spectra were simulated and compared with experimentally obtained FT-IR and FT-Raman spectra, showing good correlation and confirming the structural integrity of the molecule. The Potential Energy Distribution (PED) analysis provided detailed vibrational mode assignments. These results collectively suggest that the compound exhibits favorable physicochemical and structural characteristics, supporting its relevance as a potential candidate in pharmaceutical and medicinal chemistry.