Experimental and quantum chemical computational study of (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone

► Molecular and structural properties of an azo dye was investigated with X-ray diffraction, IR and DFT in this study. Due to increasing solvent polarity, the energy gap between the HOMO and the LUMO was decreased. Due to increasing solvent polarity, the first hyperpolarizability was increased. The most preferred regions for electrophilic attack is that around O1 and O2.