Using the DFT PBE0 method, bond indices were calculated and the localization of orbitals in p -, m -, o -clusters of Sb<sub>2</sub>Sn<sub>10</sub> was studied. The K <sub>SnSnSn</sub> indices (0.31-0.41) are larger than the K <sub>SnSbSn</sub> indices (0.28-0.31); I <sub>SnSn </sub>≤ 0.48, I <sub>SbSn </sub>≤ 0.50 and I <sub>SbSb </sub>≤ 0.59. The stability of the cluster with the structure of a distorted icosahedron is ensured by thirteen binding electron pairs that populate 20 orbitals localized near triangular faces. The populations of three-center orbitals vary within 1.91-1.97. Each atom stores an unshared electron pair. The tin valency (2.43-2.57) is greater than the number of valence-active electrons, but less than the coordination number. Antimony valency (2.80-2.81) corresponds to the number of valence-active electrons. Energy increases in the series of p - < m - < o -isomers.
Translated title of the contributionThree-Center Bonds in closo-Sb2Sn10 Clusters
Original languageEnglish
Pages (from-to)877-879
Number of pages3
JournalRussian Journal of General Chemistry
Volume90
Issue number5
DOIs
StatePublished - 1 May 2020

    Scopus subject areas

  • Chemistry(all)

    Research areas

  • antimony, Bimetallic cluster, bond index, DFT PBE0, electron-deficient bond, tin, valency, биметаллическийкластер, валентность, индекссвязи, олово, сурьма, электронодефицитнаясвязь, DEFINITION, electron-deficient bond, valence, AB-INITIO PSEUDOPOTENTIALS, bimetallic cluster

ID: 71624727