Abstract
Chemical structure parameters have been calculated by the RHF/6-31G** ab initio method for model polycyclic molecular fragments of petroleum asphaltenes. A nonplanar character of the planes with the dihedral angle α between the planes of the aromatic and naphthenic moieties in the range of 154°–164° has been revealed for these entities. It has been shown that the stacking of polycyclic structures is facilitated by the possibility of donor-acceptor interactions.
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Original Russian Text © S.A. Shutkova, M.Yu. Dolomatov, S.V. Dezortsev, 2012, published in Neftekhimiya, 2012, Vol. 52, No. 4, pp. 299–303.
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Shutkova, S.A., Dolomatov, M.Y. & Dezortsev, S.V. Structural and chemical characteristics of model molecular fragments of petroleum asphaltenes. Pet. Chem. 52, 267–271 (2012). https://doi.org/10.1134/S0965544112040081
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DOI: https://doi.org/10.1134/S0965544112040081