Electronic State of Arsenic endo-Atom and Indices of Interatomic Bonds in [As@Ni12As20]3–/0, As20, Ni12As20, As@C60, and As@C70 Clusters

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Electronic State of Arsenic endo-Atom and Indices of Interatomic Bonds in [As@Ni12As20]3–/0, As20, Ni12As20, As@C60, and As@C70 Clusters. / Semenov, S. G. ; Bedrina, M. E. ; Klemeshev, V. A. .

In: Russian Journal of General Chemistry, Vol. 93, No. 2, 01.02.2023, p. 369-374.

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

BibTeX

@article{73997bd2a7d34c06a0279989974c453a,

title = "Electronic State of Arsenic endo-Atom and Indices of Interatomic Bonds in [As@Ni12As20]3–/0, As20, Ni12As20, As@C60, and As@C70 Clusters",

abstract = "Bond lengths and bond indices in As20, Ni12As20, [As@Ni12As20]3–, As@C60, and As@C70 clusters were calculated by the DFT PBE0/SDD method. The oxidation and reduction degrees of the endo-atom and the shell are expressed in terms of the populations of one-electron states localized in these components of the complexes. Each arsenic atom in clusters has an entirely localized lone electron pair. The arsenic atom inside fullerenes retains the electronic configuration and spin of the free arsenic atom ground state. Inside the [Ni12As20]6– shell, it has the oxidation state 3+. There is no covalent bond between the endo-atom and the shell in the clusters. The bond indices refute the opinion about the “onion” [As@Ni12@As20]3– structure: the nickel atoms are not bonded to each other and the As–As bond indices are three times lower than in As20.",

keywords = "cluster, endohedral complex, structure, atomic radius, oxidation/reduction degree, Bond indices, bond indices",

author = "Semenov, {S. G.} and Bedrina, {M. E.} and Klemeshev, {V. A.}",

note = "Semenov, S.G., Bedrina, M.E. & Klemeshev, V.A. Electronic State of Arsenic endo-Atom and Indices of Interatomic Bonds in [As@Ni12As20]3–/0, As20, Ni12As20, As@C60, and As@C70 Clusters. Russ J Gen Chem 93, 369–374 (2023). https://doi.org/10.1134/S1070363223020196",

year = "2023",

month = feb,

day = "1",

doi = "10.1134/s1070363223020196",

language = "English",

volume = "93",

pages = "369--374",

journal = "Russian Journal of General Chemistry",

issn = "1070-3632",

publisher = "МАИК {"}Наука/Интерпериодика{"}",

number = "2",

}

RIS

TY - JOUR

T1 - Electronic State of Arsenic endo-Atom and Indices of Interatomic Bonds in [As@Ni12As20]3–/0, As20, Ni12As20, As@C60, and As@C70 Clusters

AU - Semenov, S. G.

AU - Bedrina, M. E.

AU - Klemeshev, V. A.

N1 - Semenov, S.G., Bedrina, M.E. & Klemeshev, V.A. Electronic State of Arsenic endo-Atom and Indices of Interatomic Bonds in [As@Ni12As20]3–/0, As20, Ni12As20, As@C60, and As@C70 Clusters. Russ J Gen Chem 93, 369–374 (2023). https://doi.org/10.1134/S1070363223020196

PY - 2023/2/1

Y1 - 2023/2/1

N2 - Bond lengths and bond indices in As20, Ni12As20, [As@Ni12As20]3–, As@C60, and As@C70 clusters were calculated by the DFT PBE0/SDD method. The oxidation and reduction degrees of the endo-atom and the shell are expressed in terms of the populations of one-electron states localized in these components of the complexes. Each arsenic atom in clusters has an entirely localized lone electron pair. The arsenic atom inside fullerenes retains the electronic configuration and spin of the free arsenic atom ground state. Inside the [Ni12As20]6– shell, it has the oxidation state 3+. There is no covalent bond between the endo-atom and the shell in the clusters. The bond indices refute the opinion about the “onion” [As@Ni12@As20]3– structure: the nickel atoms are not bonded to each other and the As–As bond indices are three times lower than in As20.

AB - Bond lengths and bond indices in As20, Ni12As20, [As@Ni12As20]3–, As@C60, and As@C70 clusters were calculated by the DFT PBE0/SDD method. The oxidation and reduction degrees of the endo-atom and the shell are expressed in terms of the populations of one-electron states localized in these components of the complexes. Each arsenic atom in clusters has an entirely localized lone electron pair. The arsenic atom inside fullerenes retains the electronic configuration and spin of the free arsenic atom ground state. Inside the [Ni12As20]6– shell, it has the oxidation state 3+. There is no covalent bond between the endo-atom and the shell in the clusters. The bond indices refute the opinion about the “onion” [As@Ni12@As20]3– structure: the nickel atoms are not bonded to each other and the As–As bond indices are three times lower than in As20.

KW - cluster

KW - endohedral complex

KW - structure

KW - atomic radius

KW - oxidation/reduction degree

KW - Bond indices

KW - bond indices

UR - https://www.mendeley.com/catalogue/0222f7a3-0dd4-3927-a219-ef157f42bee1/

U2 - 10.1134/s1070363223020196

DO - 10.1134/s1070363223020196

M3 - Article

VL - 93

SP - 369

EP - 374

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 2

ER -

ID: 104501103