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Ring currents in a proposed system containing planar hexacoordinate carbon, CB(2-)(6).

Authors :
Havenith RW
Fowler PW
Steiner E
Source :
Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2002 Mar 01; Vol. 8 (5), pp. 1068-73.
Publication Year :
2002

Abstract

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(2-)(6). In contrast with the empty CB(2-)(6) framework, which supports paramagnetic currents, the carbon-containing species has a typical diamagnetic pi-ring current that circulates undisturbed by the central atom. In spite of the unconventional nature of the species, the properties of 6pi CB(2-)(6) and 4pi CB(2-)(6) can be rationalised with the same orbital model that accounts for the diamagnetic pi current of benzene and the paramagnetic pi current of planar cyclooctatetraene.

Details

Language :
English
ISSN :
0947-6539
Volume :
8
Issue :
5
Database :
MEDLINE
Journal :
Chemistry (Weinheim an der Bergstrasse, Germany)
Publication Type :
Academic Journal
Accession number :
11891893
Full Text :
https://doi.org/10.1002/1521-3765(20020301)8:5<1068::aid-chem1068>3.0.co;2-z