Трехатомные связи в кластерах closo-Sb2Sn10

Translated title of the contribution: Three-Center Bonds in closo-Sb2Sn10 Clusters

S. G. Semenov, M. E. Bedrina, V. A. Klemeshev, A. V. Titov

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Abstract: Using the DFT PBE0 method, bond indices were calculated, and localization oforbitals in the p-, m-, and o-Sb2Sn10 clusters was established. The KSnSnSn indices (0.31–0.41) are largerthan the KSnSbSnindices (0.28–0.31); ISnSn ≤ 0.48, ISbSn ≤ 0.50, and ISbSb ≤ 0.59. The distorted icosahedralcluster is stabilized by thirteen bonding electron pairs filling 20 orbitalslocalized near triangular faces. The occupancies of the three-center orbitalsvary within 1.91–1.97. Each atom retains a lone electron pair. The tin valence(2.43–2.57) exceeds the number of valence-active electrons but is less than thecoordination number. The antimony valence (2.80–2.81) corresponds to the numberof the valence-active electrons. Energy increases in the p- < m- < o-isomer series.

Translated title of the contributionThree-Center Bonds in closo-Sb2Sn10 Clusters
Original languageRussian
Pages (from-to)791-794
Number of pages3
JournalRussian Journal of General Chemistry
Volume90
Issue number5
DOIs
StatePublished - 1 May 2020

Scopus subject areas

  • Chemistry(all)

Keywords

  • antimony
  • bimetallic cluster
  • bond index
  • DFT PBE0
  • electron-deficient bond
  • tin
  • valence

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