Abstract
Ab initio RHF/3-21G** and MM+ molecular mechanics method are employed to calculate the structural chemical parameters of molecular nanoparticles of petroleum asphaltenes. It is found that naphtheno-aromatic rings have a non-planar cup-like character. The values of dihedral angles α 1 between the planes of aromatic and naphthene rings, which are calculated by the RHF/3-21G** method, are within 156–163°. The values of dihedral angles α2, which were calculated by the molecular mechanics method, are within 156–164°.
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