Planar tetracoordinate carbon in extended systems.
A recently proposed system with a central planar tetracoordinate carbon linking two three-membered rings, C(5)(2-), lends itself to extension in one, two, and three dimensions. Our construction of potential realizations begins with an analysis of the electronic structure of C(5)(2-). Dimers such as C(10)Li(3-), C(10)Li(4), and a trimer C(15)Li(6) are then examined, and their geometries are optimized to find clues for ways the C(5)(2-) unit may polymerize in the presence of countercations. Coordination through the terminal carbons is favored in the oligomers and polymers; several electronically and structurally reasonable systems of the stoichiometry C(5)M(x) (M = Li, x = 2; M = Be, Pt, Zn, x = 1) emerge from band structure calculations and energetic considerations.
Pancharatna
Pattath D
PD
Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA.
Méndez-Rojas
Miguel Angel
MA
Merino
Gabriel
G
Vela
Alberto
A
Hoffmann
Roald
R