Anionic derivatives of altan-corannulene

作者：Monaco Guglielmo^*; Zanasi Riccardo

来源：Journal of Physical Organic Chemistry, 2013, 26(9): 730-736.

DOI：10.1002/poc.3117

• aromaticity
• annulene
• ring current
• current density
• fullerene
• polycyclic aromatic hydrocarbon
• magnetizability
• HOMO
• LUMO
• spectral decomposition of the current density

We report computations of excitation energies, magnetizabilities, and current strengths for the dianion, tetraanion, and hexaanion of the previously introduced altan-corannulene, a molecule designed to hold a strong paratropic current. None of these ions has a fully diatropic or paratropic pattern: dianion and tetraanion both have a paratropic/diatropic/diatropic pattern, whereas the hexaanion has a diatropic/paratropic/diatropic pattern, which is the mirror-image%26apos; of that of the neutral species. The patterns have been interpreted according to the ipsocentric formulation of the current density. Magnetizability and excitation energy suggest that the hexaanion should be an aromatic molecule. The next homologue of altan-corannulene6-, altan-altan-corannulene6-, has also been studied. Its large diamagnetizability has been effectively used to model the magnetic response of C806- cages.

• 出版日期2013-9