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Quantum-Chemical Study of Yb@C60, Yb@B2C58, and Gd@B3C57 Molecules. / Захарова, Анна Вадимовна; Семенов, Сергей Георгиевич; Бедрина, Марина Евгеньевна; Титов, Анатолий Владимирович.

In: Russian Journal of General Chemistry, Vol. 90, No. 2, 2020, p. 287–291.

Research output: Contribution to journal › Article › peer-review

Harvard

Захарова, АВ, Семенов, СГ, Бедрина, МЕ & Титов, АВ 2020, 'Quantum-Chemical Study of Yb@C60, Yb@B2C58, and Gd@B3C57 Molecules', Russian Journal of General Chemistry, vol. 90, no. 2, pp. 287–291. https://doi.org/10.1134/S1070363220020206

APA

Захарова, А. В., Семенов, С. Г., Бедрина, М. Е., & Титов, А. В. (2020). Quantum-Chemical Study of Yb@C60, Yb@B2C58, and Gd@B3C57 Molecules. Russian Journal of General Chemistry, 90(2), 287–291. https://doi.org/10.1134/S1070363220020206

Vancouver

Захарова АВ, Семенов СГ, Бедрина МЕ, Титов АВ. Quantum-Chemical Study of Yb@C60, Yb@B2C58, and Gd@B3C57 Molecules. Russian Journal of General Chemistry. 2020;90(2):287–291. https://doi.org/10.1134/S1070363220020206

Author

Захарова, Анна Вадимовна ; Семенов, Сергей Георгиевич ; Бедрина, Марина Евгеньевна ; Титов, Анатолий Владимирович. / Quantum-Chemical Study of Yb@C60, Yb@B2C58, and Gd@B3C57 Molecules. In: Russian Journal of General Chemistry. 2020 ; Vol. 90, No. 2. pp. 287–291.

BibTeX

@article{9f2dcb9fbbb84c4aad82d12b80a47f3d,
title = "Quantum-Chemical Study of Yb@C60, Yb@B2C58, and Gd@B3C57 Molecules",
abstract = "Using the DFT PBE0/SDD method, the structural parameters of the Yb@η2-C60, Yb@η6-C60, Yb@η6-B2C58, and Gd@η6-B3C57 molecules, of corresponding anions (1,4-B2C58)2–, (1,3,5-B3C57)3–, and free radicals BkC60–k were calculated. Ytterbium is coordinated by the degraded C=C bond in the Yb@η2-C60 molecule and by the 1,4-diboratacyclohexa-1,3,5-triene fragment, in Yb@η6-B2C58. 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@C60) is directed from the cavity center to Yb; the dipole moment μ(Gd@η6-B3C57) is greater and has the opposite direction (from B3 to Gd). The populations of the 4f-shells of the Yb and Gd atoms are conserved. The binding energy of the endoatom in Ln@BkC60–k is significantly higher than that in Yb@C60.",
author = "Захарова, {Анна Вадимовна} and Семенов, {Сергей Георгиевич} and Бедрина, {Марина Евгеньевна} and Титов, {Анатолий Владимирович}",
year = "2020",
doi = "10.1134/S1070363220020206",
language = "English",
volume = "90",
pages = "287–291",
journal = "Russian Journal of General Chemistry",
issn = "1070-3632",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "2",

}

RIS

TY - JOUR

T1 - Quantum-Chemical Study of Yb@C60, Yb@B2C58, and Gd@B3C57 Molecules

AU - Захарова, Анна Вадимовна

AU - Семенов, Сергей Георгиевич

AU - Бедрина, Марина Евгеньевна

AU - Титов, Анатолий Владимирович

PY - 2020

Y1 - 2020

N2 - Using the DFT PBE0/SDD method, the structural parameters of the Yb@η2-C60, Yb@η6-C60, Yb@η6-B2C58, and Gd@η6-B3C57 molecules, of corresponding anions (1,4-B2C58)2–, (1,3,5-B3C57)3–, and free radicals BkC60–k were calculated. Ytterbium is coordinated by the degraded C=C bond in the Yb@η2-C60 molecule and by the 1,4-diboratacyclohexa-1,3,5-triene fragment, in Yb@η6-B2C58. 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@C60) is directed from the cavity center to Yb; the dipole moment μ(Gd@η6-B3C57) is greater and has the opposite direction (from B3 to Gd). The populations of the 4f-shells of the Yb and Gd atoms are conserved. The binding energy of the endoatom in Ln@BkC60–k is significantly higher than that in Yb@C60.

AB - Using the DFT PBE0/SDD method, the structural parameters of the Yb@η2-C60, Yb@η6-C60, Yb@η6-B2C58, and Gd@η6-B3C57 molecules, of corresponding anions (1,4-B2C58)2–, (1,3,5-B3C57)3–, and free radicals BkC60–k were calculated. Ytterbium is coordinated by the degraded C=C bond in the Yb@η2-C60 molecule and by the 1,4-diboratacyclohexa-1,3,5-triene fragment, in Yb@η6-B2C58. 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@C60) is directed from the cavity center to Yb; the dipole moment μ(Gd@η6-B3C57) is greater and has the opposite direction (from B3 to Gd). The populations of the 4f-shells of the Yb and Gd atoms are conserved. The binding energy of the endoatom in Ln@BkC60–k is significantly higher than that in Yb@C60.

U2 - 10.1134/S1070363220020206

DO - 10.1134/S1070363220020206

M3 - Article

VL - 90

SP - 287

EP - 291

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 2

ER -

ID: 75440264