The PMO method for analysis of structural features of polycyclic aromatic hydrocarbons relevant to asphaltenes

Use of the simple perturbation molecular orbital (PMO) method allows the first-order estimation of energies of formation ( E f) of polycyclic aromatic hydrocarbons (PAH) as well as their localization ( E L) and bislocalization ( E b) energies. These calculations give theoretical support to experimen...

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Bibliographic Details
Published in:Fuel (Guildford) 1996-07, Vol.75 (9), p.1139-1144
Main Authors: Acevedo, Sócrates, Ranaudo, María Antonieta, Gutiérez, Luis B., Escobar, Gastón
Format: Article
Language:English
Subjects:
Applied sciences
asphaltenes
Crude oil, natural gas and petroleum products
Energy
Exact sciences and technology
Fuels
Petroleum products, gas and fuels. Motor fuels, lubricants and asphalts
PMO method
polycyclic aromatic hydrocarbons
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Summary:Use of the simple perturbation molecular orbital (PMO) method allows the first-order estimation of energies of formation ( E f) of polycyclic aromatic hydrocarbons (PAH) as well as their localization ( E L) and bislocalization ( E b) energies. These calculations give theoretical support to experimental evidence in the literature which suggests that massive systems (more than six condensed aromatic rings) are not likely to be found in significant quantities in petroleum samples. From E L and E f it is predicted that ortho- and peri-fused systems such as pyrene are more likely than ortho-fused systems such as chrysene. The PMO method is also used for the estimation of first-order interaction energies responsible for the stabilization of free radicals.
ISSN:0016-2361
1873-7153
DOI:10.1016/0016-2361(96)00040-3