DFT Molecular Dynamics Study of Pyrene Biradical Species
| Autor: | Isidoro García-Cruz, J. M. Martínez‐Magadán |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
General Chemical Engineering
Ab initio Energy Engineering and Power Technology Aromaticity General Chemistry Electronic structure Geotechnical Engineering and Engineering Geology Homolysis chemistry.chemical_compound Molecular dynamics Fuel Technology chemistry Computational chemistry Physical chemistry Molecule Pyrene Reactivity (chemistry) |
| Zdroj: | Petroleum Science and Technology. 25:67-80 |
| ISSN: | 1532-2459 1091-6466 |
| DOI: | 10.1080/10916460601054206 |
| Popis: | The pyrene molecule shows its aromaticity localized in specific regions in the molecular framework as it is indicated by the calculated Nuclear Independent Chemical Shift (NICS) values, on previous electronic structure studies (Garcia-Cruz et al. (2004) J. Phys. Chem. A 108, 5111 and Hernandez-Trujillo et al. (2005) Chem. Phys. 308, 181), which is in full agreement with Clar's theory. The biradical formed at 400 K follows a simple mechanism, which yields an aromatic species as it is demonstrated by the NICS value. The analysis for testing the homolytic fragmentation and the unusual stabilization are also investigated. A possible implication of the reactivity of pyrene species in asphaltene formation is discussed. |
| Databáze: | OpenAIRE |
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