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Molecular Orbital Calculations and Optical Transitions of PAHs and Asphaltenes

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Asphaltenes, Heavy Oils, and Petroleomics

Abstract

In order to understand the chemistry and aggregation of asphaltenes, it is essential to know the size and structure of their fused aromatic ring (FAR) region. It is well established that the FAR region in asphaltenes is similar to polycyclic aromatic hydrocarbons (PAHs); asphaltene molecules additionally may contain heteroatoms and alkyl groups. It is essential to characterize the number of rings in the FAR group as well as their geometry in asphaltenes. Regarding geometry, the terms pericondensed vs. catacondensed are generally used; pericondesation refers to single bridgehead carbons attached to three rings, while catacondensation refers to aromatic carbons shared by at most two rings. 13C NMR and more recently XRRS (X-ray Raman spectroscopy) have been applied to investigate the type of aromatic ring condensation in asphaltenes. A different approach is to employ molecular orbital (MO) calculations especially coupled with the ubiquitous optical absorption and emission data for asphaltenes.

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Authors
  1. Yosadara Ruiz-Morales
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Editors and Affiliations

  1. Schlumberger-Doll Research, 36 Old Quarry Road Ridgefield, Connecticut, 06877, United States

    Oliver C. Mullins

  2. Vanton Research Laboratory, Inc., 7 Olde Creek Place, Lafayette, California, 94549, United States

    Eric Y. Sheu

  3. Schlumberger Oilfield Services, Edmonton, Alberta, T6N 1M9, Canada

    Ahmed Hammami

  4. Chemistry and Biochemistry, National High Magnetic Field Laboratory at Florida State University, 1800 East Paul Dirac Drive, Tallahassee, FL, 32310-4005, United States

    Alan G. Marshall

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Ruiz-Morales, Y. (2007). Molecular Orbital Calculations and Optical Transitions of PAHs and Asphaltenes. In: Mullins, O.C., Sheu, E.Y., Hammami, A., Marshall, A.G. (eds) Asphaltenes, Heavy Oils, and Petroleomics. Springer, New York, NY. https://doi.org/10.1007/0-387-68903-6_4

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