43.イリノイNo.6炭の化学構造解析

抄録

We had proposed a model of chemical structure of US subbituminous Illinois No. 6 coal in 1992. After that we found that the quinoline soluble fraction of Illinois No. 6 coal reached 85% yield at 35℃ and 4.9MPa nitrogen pressure for 60min, the extract being completely soluble in DMF. On the basis of detailed analysis of the extract using GPC, ^1H-NMR, ^<13>C-NMR, Py/GC/MS, and FT/IR methods, several more refined unit molecular structures were constructed. The minimumenergy 3D structures and their non-covalent interactions were evaluated using CAMD method.