Theoretical and experimental study of infrared spectral data of 2-bromo-4-chlorobenzaldehyde

Abstract

Infrared (IR) spectroscopy is one of the most common spectroscopic techniques and serves as an effective tool for characterizing compound and solvent interactions. In this research, experimental and theoretical spectral investigation and conformational analysis of 2-bromo-4-chlorobenzaldehyde were performed by IR spectroscopy and density functional theory (DFT). The solvent effect on carbonyl stretching vibration and the correlations between the experimental IR data for different solvents scales were also investigated. The reliability of a suitable theoretical model for the solvent effect was evaluated using experimental data. The scale from linear solvation energy relationships obtained using both experimental and theoretical data is useful to study solvent effect.