Synthesis, spectroscopic characterization and DFT calculations of β-O-4 type lignin model compounds

•We propose the new and easy reaction for synthesis of β-O-4 lignin model compounds.•Two model compounds is synthesised and characterize by IR, Mass and NMR spectroscopy.•Density functional theory (DFT) calculations have been carried out.•The results indicates DFT gives satisfactory results for these compounds.•These data will improve methods of synthesis and understanding of paper industry.

β-O-4 type lignin model compounds with the title of Erythro-2-(2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1,3-propanediol and Erythro-2-(2-methoxyphenoxy)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-1,3-propanediol were synthesised and some modifications and improvements on them were introduced. These compounds were characterized by IR, Mass and NMR spectroscopy. Density functional theory (DFT) calculations were performed for the title compounds using the standard 6-31G* basis set. IR, 13C and 1H NMR of the title compounds were calculated at the DFT-B3LYP level of theory using the 6-31G* basis set. In this work comparison between the experimental and the theoretical results indicates that the DFT-B3LYP method is able to provide satisfactory results for predicting the properties of the considered compounds.

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