Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 13, Issue 16, Pages 4582-4593Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200700154
Keywords
aromaticity; borocarbon; carbon clusters; density functional calculations; magnetic properties
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The double-aromatic character of selected monocyclic carbon, boron, and borocarbon rings is demonstrated by refined nucleus-independent chemical shift (NICS) analyses involving the contributions of individual canonical MOs and their out-of-plane NICS tensor component (CMO-NICSzz). The double aromaticity considered results from two mutually orthogonal Huckel p AO frameworks in a single molecule. The familiar a orbitals are augmented by the in-plane delocalization of electrons occupying sets of radial (rad) p orbitals. Such double aromaticity is present in B-3(-), C6H3+, C(6)(4+)6+, C4B44+, C-6, C5B2, C4B4, C2B8, B-10(2-), B-12, C-10, C9B2, C8B4, C7B6, C6B8, and C-14. Monocyclic C-8 and C-12 are doubly antiaromatic, as both the orthogonal pi and radial Huckel sets are paratropic. Planar C-7 and C-9 monocycles have mixed aromatic (a) and antiaromatic (radial) systems.
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