Abstract
On the basis of elementary analysis and 13C NMR spectroscopy, as well as the mean molecular mass and the degree of aromatic content, a structural model of bitumen (coal oil) that satisfies experimental data is formulated. The fragmentary composition of the model is determined: alkyl, naphthene, and aromatic components are present. On the basis of the PM6 quantum-chemical method, with geometric optimization of the electronic structure of a hypothetical bitumen molecule from coal hydrogenation, the interatomic distances and ionization potential are calculated. The IR spectrum is proposed. The uppermost occupied molecular orbital is identified. In the approximation of a supermolecule consisting of two molecules, the interplane distances and molecular-interaction energy are determined. The proposed method of investigating the structure and properties of complex organic systems may be used in the development of processing technologies for carbon-bearing materials.
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