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Anionic derivatives of altan ‐corannulene
Author(s) -
Monaco Guglielmo,
Zanasi Riccardo
Publication year - 2013
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3117
Subject(s) - corannulene , chemistry , excitation , molecule , ion , organic chemistry , physics , quantum mechanics
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’ 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‐corannulene 6‐ , altan–altan –corannulene 6‐ , has also been studied. Its large diamagnetizability has been effectively used to model the magnetic response of C 80 6‐ cages. Copyright © 2013 John Wiley & Sons, Ltd.