Study of a supramolecular structure of continental type petroleum asphaltenes

Abstract

Supramolecular, electronic, and chemical structures of petroleum asphaltene molecules are studied. The investigations are carried out by quantum chemistry and molecular mechanics methods. The quantum chemical calculation of the structure-chemical parameters of dimers and trimers of petroleum asphaltenes is made using DFT/B3LYP. The refined values of the ionization potential and electron affinity of petroleum asphaltene molecules, their dimers and trimers agree well with the electron spectroscopy data. The results of the study of geometric structures of petroleum asphaltene dimers and trimers confirm the non-planar structure of asphaltenes.