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Ring Currents in a Proposed System Containing Planar Hexacoordinate Carbon, CB 6 2−
Author(s) -
Havenith Remco W. A.,
Fowler Patrick W.,
Steiner Erich
Publication year - 2002
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/1521-3765(20020301)8:5<1068::aid-chem1068>3.0.co;2-z
Subject(s) - diamagnetism , hexacoordinate , paramagnetism , ring current , cyclooctatetraene , chemistry , planar , ring (chemistry) , current (fluid) , carbon fibers , crystallography , condensed matter physics , physics , materials science , molecule , magnetic field , quantum mechanics , organic chemistry , thermodynamics , earth's magnetic field , computer graphics (images) , silicon , computer science , composite number , composite material
Current‐density maps at the coupled Hartree–Fock level calculated in the CTOCD (continuous transformation of origin of current density) approach demonstrate the magnetic response of the hypothetical planar hexacoordinate carbon species, CB 6 2− . In contrast with the empty B 6 2− framework, which supports paramagnetic currents, the carbon‐containing species has a typical diamagnetic π‐ring current that circulates undisturbed by the central atom. In spite of the unconventional nature of the species, the properties of 6π CB 6 2− and 4π B 6 2− can be rationalised with the same orbital model that accounts for the diamagnetic π current of benzene and the paramagnetic π current of planar cyclooctatetraene.