56.NMRスペクトルシミュレーション法によるArgonne Upper Freeport炭の化学構造解析

抄録

Upper Freeport coal which is an Argonne Premium Coal Sample, was separated into several solvent-soluble fractions and a residue by fractionation. For all fractions including the residue and raw coal, solid-state ^<13>C NMR spectra were measured out by the CP/MAS or SPE/MAS method. Difference of spectra between both methods was much larger for lighter fractions, and similar SPE/MAS spectra for all fractions were obtained. Next, the solid-state ^<13>C NMR spectra of the model structures for all fractions, which were constructed based on structural analyses, were predicted using the NMR chemical shift calculation. By comparison of the predicted spectra with the observed ones for all fractions, the chemical structure of Upper Freeport coal was characterized.