The introduction of theΤ-system into the calculation of carbododecahedron does not change the character of the upper occupied levels, and consequently corroborates the previously obtained conclusion regarding the triplet character of the ground state of this molecule.
Within the framework of the EHM the various diboracarbododecahedrons have closed electron shells, which speaks in support of their possible existence.
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D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR,209, 610 (1973).
D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR,214, 984 (1974).
O. Sinanogly and K. B. Wiberg, Sigma Molecular Orbital Theory, Yale University Press, New Haven-London (1970), p. 268.
E. Clementi and D. L. Raimondi, J. Chem. Phys.,38, 2686 (1963).
Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 10, pp. 2367–2369, October, 1974.
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Bochvar, D.A., Gal'pern, E.G. Calculation of hypothetical systems: Carbododecahedron (C20) and various diboracarbododecahedrons (B2C18) by the expanded Hückel method. Russ Chem Bull 23, 2282–2284 (1974). https://doi.org/10.1007/BF00921307
- Electron Shell
- Hypothetical System
- Occupied Level
- Close Electron Shell
- Triplet Character