Lignin is a terrestrial plant biopolymer, comprised of the monomers p-coumaryl (MH), coniferyl (MG), and sinapyl (MS) alcohols. Better understanding lignin structures could make biofuel production more efficient, and NMR calculations with DFT could aid in the structural elucidation of lignin. Explicit and implicit solvation during DFT energy minimization and single-point NMR 1H and 13C calculations improved the precision of the resulting chemical shifts for MH, MG, MS, and several of their oligomers, compared to gas-phase results. Significantly, explicit solvation during energy minimization followed by GIAO NMR calculations with both explicit and implicit (IEFPCM) solvation dramatically improved the precision of the 1H results for hydroxyl H-atoms, as well as the overall 1H results. Improved 1H NMR results could facilitate the interpretation of both 1-D 1H NMR and 2-D 1H/13C NMR spectra for lignin, which would improve structural knowledge about this important and prevalent biopolymer.

Solvation effects on the correlation between DFT calculated and experimental <sup>1</sup>H and <sup>13</sup>C NMR chemical shifts for lignin constituents

244th National Meeting (2012)

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Solvation effects on the correlation between DFT calculated and experimental 1H and 13C NMR chemical shifts for lignin constituents

Solvation effects on the correlation between DFT calculated and experimental ¹H and ¹³C NMR chemical shifts for lignin constituents