Spin-tautomery of endohedral Y@C60 complex

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

In: International Journal of Quantum Chemistry, Vol. 123, No. 19, e27185, 05.10.2023.

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

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