Three-Center Bonds in closo-Sb2Sn10
Clusters

Semenov, S. G.; Bedrina, M. E.; Klemeshev, Vladimir A.; Титов, А. В.

doi:10.1134/s1070363220050205

Cited by 2 publications

(3 citation statements)

References 16 publications

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“…For example, the arsenic atom in the As 4 molecule does not have an oxidation state. However, for the endohedral As@C 60 and As@C 70 complexes without covalent arsenic-carbon bonds, Equations ( 1)-( 7) give a zero oxidation state of the As endo-atom [12].…”

Section: Computational Detailsmentioning

confidence: 99%

“…In the case of isotopically homogeneous buckminsterfullerene, such movements of the endo-atom correspond to pseudorotations of the complex. In the case of partial replacement of 12 С nuclei with 13 С nuclei, degenerate and quasi-degenerate endohedral tautomerism is possible [10], suppressed by diborasubstitution.…”

Section: Introductionmentioning

confidence: 99%

“…The problem of electron redistribution between heterofullerene, exo ‐molecules and endo ‐atom requires discussion and clarification of the concept of oxidation or reduction states of atoms and atomic groups in a chemical compound. Using the orbital localization method [11], we give a quantum chemical definition of this concept in terms of the populations of localized spin‐orbitals [12].…”

Section: Introductionmentioning

confidence: 99%

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1H,4H‐1,4‐diborabuckminsterfullerene with pyridine molecules and ytterbium endo‐atom

Semenov,

Bedrina,

Klemeshev

2023

Int J of Quantum Chemistry

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The competition between the ytterbium endo‐atom and the pyridine exo‐molecules as nucleophiles interacting with the electron‐deficient 1H,4H‐1,4‐diborabuckminsterfullerene was studied using the quantum chemical DFT PBE0 method. The equilibrium structural parameters, dipole moments, IR spectra, and exothermic effects of the formation of the C58B2•Py2 adduct and the endohedral Yb@C58B2•Py2 complex were determined. The concept of the state of oxidation/reduction of an atom in a chemical compound has been clarified. The localization of the ytterbium(II) under a pair of equivalent carbon atoms bonded to boron(III) atoms is predicted. The introduction of ytterbium(II) into the adduct cavity weakens exo‐bonds with pyridine molecules without changing the oxidation state of boron(III). Each nitrogen atom retains a lone electron pair, coordinated by a boron(III). The ytterbium(II) endo‐atom retains 14 electrons in f states.

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Section: Computational Detailsmentioning

confidence: 99%