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