Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Three-Center Bonds incloso-Sb(2)Sn(10)Clusters. / Semenov, S. G.; Bedrina, M. E.; Klemeshev, V. A.; Titov, A. V.
в: Russian Journal of General Chemistry, Том 90, № 5, 01.05.2020, стр. 877-879.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Three-Center Bonds incloso-Sb(2)Sn(10)Clusters
AU - Semenov, S. G.
AU - Bedrina, M. E.
AU - Klemeshev, V. A.
AU - Titov, A. V.
N1 - Publisher Copyright: © 2020, Pleiades Publishing, Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2020/5/1
Y1 - 2020/5/1
N2 - Abstract: Using the DFT PBE0 method, bond indices were calculated, and localization oforbitals in the p-, m-, and o-Sb2Sn10 clusterswas 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.
AB - Abstract: Using the DFT PBE0 method, bond indices were calculated, and localization oforbitals in the p-, m-, and o-Sb2Sn10 clusterswas 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.
KW - antimony
KW - Bimetallic cluster
KW - bond index
KW - DFT PBE0
KW - electron-deficient bond
KW - tin
KW - valency
KW - биметаллическийкластер
KW - валентность
KW - индекссвязи
KW - олово
KW - сурьма
KW - электронодефицитнаясвязь
KW - antimony
KW - Bimetallic cluster
KW - bond index
KW - DFT PBE0
KW - electron-deficient bond
KW - tin
KW - valency
KW - биметаллическийкластер
KW - валентность
KW - индекссвязи
KW - олово
KW - сурьма
KW - электронодефицитнаясвязь
KW - DEFINITION
KW - electron-deficient bond
KW - valence
KW - AB-INITIO PSEUDOPOTENTIALS
KW - bimetallic cluster
UR - http://www.scopus.com/inward/record.url?scp=85087507902&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/37604ff0-c655-31dc-a631-0301eab762ba/
U2 - 10.1134/S1070363220050205
DO - 10.1134/S1070363220050205
M3 - статья
AN - SCOPUS:85087507902
VL - 90
SP - 877
EP - 879
JO - Russian Journal of General Chemistry
JF - Russian Journal of General Chemistry
SN - 1070-3632
IS - 5
ER -
ID: 71624727