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- Title
The Si-doped planar tetracoordinate carbon (ptC) unit CAl<sub>3</sub>Si<sup>−</sup> could be used as a building block or inorganic ligand during cluster-assembly.
- Authors
Li-Ming Yang; Yi-Hong Ding; Chia-Chung Sun
- Abstract
Currently, the molecular assembly and growth from a small building block to the bulk compounds have become a focus in various fields. Ever being chemical curiosities, the “anti-van’t Hoff/Le Bel” realm that is associated with tetracoordinate or hypercoordiate planar centers has made vast progress. Being important in the fundamental research areas, the ptC species have potential applications in materials science. The existence of ptC in a divanadium complex and a large number of organometallic compounds have since been reported to possess ptC and these provide us with great hope that many more compounds with ptC building blocks may be synthesized in future. Herein, we report the assembly and stabilization of CAl3Si− in both the “ homo-decked sandwich” and “ hetero-decked sandwich” schemes at the B3LYP/6-311+G(d) level. We show that while the Si-doped indeed introduces much complexity during assembly, the electronic and structural integrity feature of CAl3Si− is well conserved during cluster-assembly, characteristic of a “superatom”. This study should be helpful in understanding the hetero-doped assembly mechanism of the ptC chemistry. Moreover, the present results are expected to enrich the flat carbon chemistry, superatom chemistry, metallocenes and combinational chemistry.
- Subjects
ORGANIC compounds; CHEMISTRY education; CARBON; LIGANDS (Chemistry); TEMPERATURE
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, Vol 119, Issue 4, p335
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-007-0389-0