DFT Molecular Dynamics Study of Pyrene Biradical Species

Abstract

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 (García-Cruz et al. (2004) J. Phys. Chem. A 108, 5111 and Hernández-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.