Planar tetracoordinate carbon in extended systems

被引:127
作者
Pancharatna, PD
Méndez-Rojas, MA
Merino, G
Vela, A
Hoffmann, R
机构
[1] Univ Americas Puebla, Dept Quim & Biol, Cholula 72820, Mexico
[2] Cornell Univ, Dept Chem & Chem Biol, Ithaca, NY 14853 USA
[3] Tech Univ Dresden, Inst Phys Chem & Elektrochem, D-01062 Dresden, Germany
[4] Ctr Invest & Estudios Avanzados, Dept Quim, Mexico City 07000, DF, Mexico
关键词
D O I
10.1021/ja046405r
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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 C10Li3-, C10Li4, and a trimer C15Li6 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 C5Mx (M = Li, x = 2; M = Be, Pt, Zn, x = 1) emerge from band structure calculations and energetic considerations.
引用
收藏
页码:15309 / 15315
页数:7
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