Author(s): Seyed A MirshokraeiandFatemeh Mostaghni*
The dynamical conformational behavior of a guaiacyl ?-O-4 lignin model compounds have been investigated by molecular calculation. Stereoisomerism can influence the shape of the lignin molecules. The stereochemistry and conformation of the lignin molecules are of interest in connection with the interpretation of NMR spectra of lignins. It is proposed that both structural differences and conformation are the main reasons for the broadness of the signals in NMR spectra of lignins. Here DFT is validated for preliminary conformational screening of β-O-4 structures. The results is shown that molecular calculation holds great potential for studying lignin and can provide valuable information.