Theoretical and Experimental Investigation of (E)-2 Imino]methyl)-3 Enol-Keto Tautomerism, Spectroscopic Properties, NLO, NBO and NPA Analysis

Abstract

The molecular structure and spectroscopic properties of (E)-2-([3,4-dimethylphenyl)imino]methyl)-3-methoxyphenol were investigated by X-ray diffraction, FT-IR and UV-vis spectroscopy. The vibrational frequencies calculatedusing DFT/B3LYP/6-31G(d,p) method. Results showed better agreement with the experimental values. The electronic properties was studied and the most prominent transition corresponds to π → π* and n → π*. Two types of intramolecular hydrogen bonds are strong OH.