Simulation of the Destructive Hydrogenation of Coal Asphaltene (Short Communication)

Abstract

Data of the computer simulation of the destructive hydrogenation of coal asphaltene are reported. These data were obtained by quantum-chemical methods for refining the geometric configurations of the asphaltene molecule and its radical fragments (UPM3) and the directions of the unimolecular thermal degradation and hydrogenation of a radical fragment (UHF/6-311 + G(d,p)).