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Spin-tautomery of endohedral Y@C60 complex. / Семенов, Сергей Георгиевич; Бедрина, Марина Евгеньевна; Андреева, Татьяна Анатольевна; Титов, Анатолий Владимирович.

в: International Journal of Quantum Chemistry, Том 123, № 19, e27185, 05.10.2023.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Семенов, СГ, Бедрина, МЕ, Андреева, ТА & Титов, АВ 2023, 'Spin-tautomery of endohedral Y@C60 complex', International Journal of Quantum Chemistry, Том. 123, № 19, e27185. https://doi.org/10.1002/qua.27185

APA

Семенов, С. Г., Бедрина, М. Е., Андреева, Т. А., & Титов, А. В. (2023). Spin-tautomery of endohedral Y@C60 complex. International Journal of Quantum Chemistry, 123(19), [e27185]. https://doi.org/10.1002/qua.27185

Vancouver

Семенов СГ, Бедрина МЕ, Андреева ТА, Титов АВ. Spin-tautomery of endohedral Y@C60 complex. International Journal of Quantum Chemistry. 2023 Окт. 5;123(19). e27185. https://doi.org/10.1002/qua.27185

Author

Семенов, Сергей Георгиевич ; Бедрина, Марина Евгеньевна ; Андреева, Татьяна Анатольевна ; Титов, Анатолий Владимирович. / Spin-tautomery of endohedral Y@C60 complex. в: International Journal of Quantum Chemistry. 2023 ; Том 123, № 19.

BibTeX

@article{eee57358ad024804835bba3de66bed5f,
title = "Spin-tautomery of endohedral Y@C60 complex",
abstract = "New conception of spin-tautomery was developed based on the results of quantum chemical investigation of the endohedral Y@C60 complex. The embedding energies of yttrium into the fullerene cavity, dipole moments, polarizabilities, and IR spectra in the doublet and quartet spin states were calculated by the density-functional theory quantum chemical methods. The degeneracy degree of the state of the complex is retained upon doublet–quartet excitation, since a twofold increase in the number of electron spin projections is compensated by a twofold decrease in the number of equivalent potential energy minima. The non-conservation of spin by an endohedral complex with a heavy atom makes it possible to interpret the interconversion of doublet and quartet states as a non-degenerate spin-tautomery.",
keywords = "IR spectrum, dipole moment, endohedral fullerene complex, polarizability, spin-tautomery, structure, yttrium",
author = "Семенов, {Сергей Георгиевич} and Бедрина, {Марина Евгеньевна} and Андреева, {Татьяна Анатольевна} and Титов, {Анатолий Владимирович}",
year = "2023",
month = oct,
day = "5",
doi = "10.1002/qua.27185",
language = "English",
volume = "123",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "Wiley-Blackwell",
number = "19",

}

RIS

TY - JOUR

T1 - Spin-tautomery of endohedral Y@C60 complex

AU - Семенов, Сергей Георгиевич

AU - Бедрина, Марина Евгеньевна

AU - Андреева, Татьяна Анатольевна

AU - Титов, Анатолий Владимирович

PY - 2023/10/5

Y1 - 2023/10/5

N2 - New conception of spin-tautomery was developed based on the results of quantum chemical investigation of the endohedral Y@C60 complex. The embedding energies of yttrium into the fullerene cavity, dipole moments, polarizabilities, and IR spectra in the doublet and quartet spin states were calculated by the density-functional theory quantum chemical methods. The degeneracy degree of the state of the complex is retained upon doublet–quartet excitation, since a twofold increase in the number of electron spin projections is compensated by a twofold decrease in the number of equivalent potential energy minima. The non-conservation of spin by an endohedral complex with a heavy atom makes it possible to interpret the interconversion of doublet and quartet states as a non-degenerate spin-tautomery.

AB - New conception of spin-tautomery was developed based on the results of quantum chemical investigation of the endohedral Y@C60 complex. The embedding energies of yttrium into the fullerene cavity, dipole moments, polarizabilities, and IR spectra in the doublet and quartet spin states were calculated by the density-functional theory quantum chemical methods. The degeneracy degree of the state of the complex is retained upon doublet–quartet excitation, since a twofold increase in the number of electron spin projections is compensated by a twofold decrease in the number of equivalent potential energy minima. The non-conservation of spin by an endohedral complex with a heavy atom makes it possible to interpret the interconversion of doublet and quartet states as a non-degenerate spin-tautomery.

KW - IR spectrum

KW - dipole moment

KW - endohedral fullerene complex

KW - polarizability

KW - spin-tautomery

KW - structure

KW - yttrium

UR - https://www.mendeley.com/catalogue/492213e6-298d-3b6f-9ce7-49bc3f2b45bf/

U2 - 10.1002/qua.27185

DO - 10.1002/qua.27185

M3 - Article

VL - 123

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 19

M1 - e27185

ER -

ID: 106761437