Nonclassical tetracoordinate carbon in exohedral complexes of hexaprismanes X12H12Cn (X = C, Si, Ge; n = 1–3)

The DFT B3LYP/6-311+G(df,p) and wB97XD/6-311+G(df,p) calculations predict the stability of exohedral complexes of hexaprismanes X 12 H 12 C n (X = C, Si, Ge; n = 1–3) containing nonclassical carbon atoms located at the center of tetragonal faces. On going from the carbon derivatives to the silicon a...

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Bibliographic Details
Published in:Russian chemical bulletin 2023-11, Vol.72 (11), p.2565-2575
Main Authors: Gribanova, T. N., Minyaev, R. M., Minkin, V. I.
Format: Article
Language:English
Subjects:
Atomic properties
Carbon
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Full Articles
Germanium
Inorganic Chemistry
Organic Chemistry
Silicon
Stabilization
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Summary:The DFT B3LYP/6-311+G(df,p) and wB97XD/6-311+G(df,p) calculations predict the stability of exohedral complexes of hexaprismanes X 12 H 12 C n (X = C, Si, Ge; n = 1–3) containing nonclassical carbon atoms located at the center of tetragonal faces. On going from the carbon derivatives to the silicon and germanium derivatives the configuration of bonds at the embedded carbon atoms changes from pyramidal to planar and quasi-planar with slight tetrahedral distortion, respectively. The covalent character of the bonds formed by the nonclassical carbon atoms becomes less pronounced on going from the carbon derivatives to the hetero derivatives. The stabilization energies of the complexes increase with increasing the number of embedded carbon atoms. The highest stabilization energies were obtained for the silicon complexes.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-023-4060-2