Theoretical design of planar molecules with a nona- and decacoordinate central atom
The maximum coordination number of the central atom in planar molecules generated by now in mole-cular beams was 8. We made use of the chemical bond model developed for planar boron clusters to check the possibility of existence of planar molecules with the coordination numbers 9 and 10. The objects of or study were the AlB9 and AlB 10 + clusters which have local minima corresponding to highly symmetrical D 9h and D 10h structures, respectively. According to our calculations, the highly symmetrical structure of AlB9 is a global minimum or a low-lying isomer, and, therefore, it holds promise as a new ligand for coordination chemistry. The energy of the highly symmetrical structure of AlB 10 + with the coordination number 10 is too high, and this structure is hardly synthetically feasible. Thus, 9 is presently the maximum coordination number of an atom in a planar molecule.
KeywordsCentral Atom Boron Atom Planar Molecule Theoretical Design Boron Cluster
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- 1.Schleyer, P.v.R. and Boldyrev, A.I., J. Chem. Soc., Chem. Commun., 1991, p. 1536.Google Scholar
- 10.Gribanova, T.N., Minyaev, R.M., and Minkin, V.I., Zh. Neorg. Khim., 2001, vol. 46, p. 1340.Google Scholar
- 11.Minyaev, R.M., Gribanova, T.N., Starikov, A.G., and Minkin, V.I., Dokl. Ross. Akad. Nauk, Ser. Khim., 2002, vol. 382, p. 785.Google Scholar
- 15.Li, S.-D., Miao, C.-Q., and Ren, G.-M., Eur. J. Inorg. Chem., 2004, p. 2232.Google Scholar
- 18.Li, S.-D., Miao, C.-Q., Ren, G.-M., and Guo, J.-C., Eur. J. Inorg. Chem., 2006, p. 2567.Google Scholar
- 25.Frisch, M.J., et al. GAUSSIAN 03, Rev. C. 02, Pittsburgh, PA: Gaussian, 2003.Google Scholar
- 26.Schaftenaar, G., MOLDEN3.4, the Netherlands: CAOS/CAMM Center, 1998.Google Scholar