Density Functional Theory Calculations and Infrared Spectral Analysis of Lignin.

Comparative Analysis of Infrared Spectra of Lignin Molecules with Different Structures In order to explore the difference between the mid-infrared spectra of lignin long chains and short chains, according to the previous results, the theoretical spectra of lignin molecules calculated by the B3LYP/6-311g group were used as the research target, and it was found that, from lignin oligomers to lignin monomers, as the structure of lignin becomes simpler, the intensities of most of the peaks are obviously weakened, and the number of peaks shows a decreasing trend, which may be due to the fact that the number and types of internal functional groups are also reduced, which makes the types and intensities of the functional group vibrations also decrease accordingly.

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