Fundamentals of Coal Char Chemistry. Annual Report February 15, 1986-February 14, 1987

摘要

Experimental and theoretical studies aimed at clarifying the underlying organic chemistry of coal gasification have been carried out. Experimental studies have led to the formulation of a detailed mechanism for forming condensed ring compounds. The competitive processes of dissociation, isomerization and ring hydrogenation were also analyzed. In other studies, a number of features of bond formation by aryl radicals have been elucidated. Trends in reactivity are quite different than previously found low temperatures. A theoretical analysis of the pi- and sigma-electronic properties of large polycyclic aromatic compounds has been completed. Although pi-electron properties are generally viewed as being highly delocalized, the studies showed that the local structures largely determine reactivity. Properties of localized free radical centers are even more dependent on more local factors, although important influences of the neighboring atoms have been identified and three subgroups of aryl radicals have been distinguished.