Myriad Planar Hexacoordinate Carbon Molecules Inviting Synthesis

The prototypal hexacoordinate C (phC) mol., CB62- (D6h), can be annulated by inserting arenes, olefins, or other one or two atom bridging groups into a perimeter B-B bond. Two single-atom units also can bridge opposite CB6 edges. These strategies allow the design of limitless phC derivs. based on CB6 as a building block unit. Illustrative examples, shown to be viable computationally, offer possibilities for exptl. realization. These phC's involve multicenter deltahedral sigma bonding, common for B but unusual for C, in the ring planes, as well as pi delocalization. [on SciFinder (R)]


Published in:
Journal of the American Chemical Society, 129, 6, 1510-1511
Year:
2007
Keywords:
Bond order (Wiberg index; theor. studies of electronic and mol. structures of myriad planar hexacoordinate carbon mols. contg. boron and hydrogen inviting synthesis); Nuclear shielding (nucleus-independent chem. shifts (NICS); theor. studies of electronic and mol. structures of myriad planar hexacoordinate carbon mols. contg. boron and hydrogen inviting synthesis); Molecular structure (optimized; of carbon-boron-hydrogen mols. contg. planar hexacoordinate carbon); Coordination sphere (planar hexacoordinate carbon; theor. studies of electronic and mol. structures of myriad planar hexacoordinate carbon mols. contg. boron and hydrogen inviting synthesis); Isomerization (resistance of C3H2B6 to isomerization; theor. studies of electronic and mol. structures of myriad planar hexacoordinate carbon mols. contg. boron and hydrogen inviting synthesis); Coordination number (six ; of carbon; theor. studies of electronic and mol. structures of myriad planar hexacoordinate carbon mols. contg. boron and hydrogen inviting synthesis); Aromaticity; Electronic structure; Molecular orbital; Total energy; Zero point energy (theor. studies of electronic and mol. structures of myriad planar hexacoordinate carbon mols. contg. boron and hydrogen inviting synthesis); Electron affinity; Ionization potential (vertical; theor. studies of electronic and mol. structures of myriad planar hexacoordinate carbon mols. contg. boron and hydrogen inviting synthesis) ; electronic mol structure energy planar hexacoordinate carbon mol; planar hexacoordinate carbon boron hydrogen mol electronic mol electronic
Note:
CAN 146:337919
29-4
Organometallic and Organometalloidal Compounds
Department of Chemistry and Center for Computational Chemistry,University of Georgia,Athens,GA,USA.
Journal
0002-7863
written in English.
12115-61-6 (Boron carbide (B4C3); 303175-35-1 (Boron carbide hydride nitride (B6CH2N2); 303175-36-2 (Boron carbide oxide (B6CO2); 900508-53-4; 929259-83-6; 929259-84-7 (Boron carbide hydride (B6C3H2); 929259-85-8 (Boron hydrogen carbide (B8H4C7); 929259-86-9; 929259-87-0 (Boron carbide hydride (B6C4H); 929259-88-1; 929259-89-2; 929259-90-5 (Boron carbide hydride nitride (B6CHN); 929259-91-6; 929259-92-7; 929259-93-8 (Boron carbide hydride (B6C5H4); 929259-94-9; 929259-95-0 Role: PRP (Properties) (theor. studies of electronic and mol. structures of myriad planar hexacoordinate carbon mols. contg. boron and hydrogen inviting synthesis)
Laboratories:




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


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