Simulation of the destructive hydrogenation of coal asphaltene (Short Communication)

2013

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DOI 10.3103/s0361521913040034
Data confidence 70 medium
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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)).