Abstract
Bis(tricarbonylchromium) complexes of two- to four-fused benzenoid rings were investigated by means of the B3LYP method. Our analysis was focused on both the molecular structure of the different isomers and their relative energies. For all the studied cases, the isomer with the lowest energy resulted to be the anti where both Cr(CO) 3 units are bonded to the most external rings. According to the calculated dissociation energies for the lowest energy isomers, stabilization due to metal bicomplexation is similar in angular and linear polycyclic aromatic hydrocarbons (PAH), while the less energetically favorable complexation occurs in PAH with a compact arrangement of six-membered rings like in pyrene.
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