Insights into Amyl Acetate–Chloroform Interactions: Vibrational Spectroscopy and Quantum Topology Study

This study employs density functional theory (DFT) and Raman spectroscopy to examine the spectrum manifestation of the interaction between amyl acetate (AmAc) and chloroform. A red shift in the C=O stretching vibration band was seen when the concentration of AmAc in the solution decreased, suggesting that intermolecular hydrogen bonds were forming in the solution. At the DFT/B3LYP/6-311++G(d, p) level, the optimal geometry of the complexes consisting of AmAc monomers, dimers, and chloroform molecules was determined. Topological analysis methods such as AIM, RDG, NCI, ELF, and LOL were used to gather information regarding the existence and characteristics of H-bonds (including C–H···O). Important insights on intermolecular interactions in solution were provided by the discovery of the connection between the C=O stretching vibrational bands and the creation of molecular clusters.