Theoretical Analysis of the Smallest Carbon Cluster Containing a Planar Tetracoordinate Carbon

A series of mols., based on the smallest carbon cluster with one planar tetracoordinate carbon atom, C52-, are presented. To gain a better understanding about which electronic factors contribute to their stabilization, several global reactivity indexes, mol. scalar fields, and magnetic responses were calcd. The optimized bond lengths and the topol. anal. of the electron d. show that the central carbon atom in the parent dianion C52- has a planar local environment, and it is coordinated to four other carbon atoms. The bonding of the parent dianion with the metal cations is highly ionic. The magnetic properties show that the C52- derivs. are strongly diatropic and have a remarkable transferability of structural and electronic features from the anion to the salts. The theor. anal. suggests that the lithium salt, C5Li2, is the most plausible candidate for exptl. detection. [on SciFinder (R)]

Published in:
Journal of the American Chemical Society, 126, 49, 16160-16169
CAN 142:163057
General Physical Chemistry
Institut fuer Physikalische Chemie und Elektrochemie,TU Dresden,Dresden,Germany.
written in English.
545351-95-9; 545351-96-0; 545351-97-1; 545351-98-2; 545351-99-3; 545352-00-9; 545352-01-0; 815589-05-0; 815589-07-2; 827322-38-3; 827322-39-4; 827322-40-7; 827322-41-8; 827322-42-9; 827322-43-0; 827322-44-1; 827322-45-2 Role: PRP (Properties) (theor. anal. of smallest carbon cluster contg. planar tetracoordinate carbon C52-and its metal compds. C5M and C5M2)

 Record created 2007-10-22, last modified 2018-03-17

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