Quantum-Chemical Study of Yb@C60, Yb@B2C58, and Gd@B3C57 Molecules

• Published in: Russian journal of general chemistry Vol. 90; no. 2; pp. 287 - 291
• Main Authors: Zakharova, A. V., Semenov, S. G., Bedrina, M. E., Titov, A. V.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-03-2020; Springer Nature B.V
• Subjects: Buckminsterfullerene; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Cyclopropane; Dipole moments; Fragments; Free radicals; Fullerenes; Gadolinium; Mathematical analysis; Quantum chemistry; Ytterbium; endohedral metallofullerene; PBE0 functional; heterofullerene; ytterbium; dipole moment; structure; gadolinium
• DOI: 10.1134/S1070363220020206
• EISSN: 1608-3350
• ISSN: 1070-3632

Using the DFT PBE0/SDD method, the structural parameters of the Yb@η
2
-C
60
, Yb@η
6
-C
60
, Yb@η
6
-B
2
C
58
, and Gd@η
6
-B
3
C
57
molecules, of corresponding anions (1,4-B
2
C
58
)
2–
, (1,3,5-B
3
C
57
)
3–
, and free radicals B
k
C
60–
k
were calculated. Ytterbium is coordinated by the degraded C=C bond in the Yb@η
2
-C
60
molecule and by the 1,4-diboratacyclohexa-1,3,5-triene fragment, in Yb@η
6
-B
2
C
58
. Symmetric substitution of three atoms of the cyclohexa-1,3,5-triene fragment leads to the formation of cyclopropane fragment, three 1,4-diboratacycloocta-1,3,5,7-tetraene fragments, and three boratacyclobutane fragments. The dipole moment μ(Yb@C
60
) is directed from the cavity center to Yb; the dipole moment μ(Gd@η
6
-B
3
C
57
) is greater and has the opposite direction (from B
3
to Gd). The populations of the 4
f
-shells of the Yb and Gd atoms are conserved. The binding energy of the endoatom in Ln@B
k
C
60–
k
is significantly higher than that in Yb@C
60
.