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Three-Center Bonds incloso-Sb(2)Sn(10)Clusters. / Semenov, S. G.; Bedrina, M. E.; Klemeshev, V. A.; Titov, A. V.

In: Russian Journal of General Chemistry, Vol. 90, No. 5, 01.05.2020, p. 877-879.

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

Harvard

Semenov, SG, Bedrina, ME, Klemeshev, VA & Titov, AV 2020, 'Three-Center Bonds incloso-Sb(2)Sn(10)Clusters', Russian Journal of General Chemistry, vol. 90, no. 5, pp. 877-879. https://doi.org/10.1134/S1070363220050205

APA

Semenov, S. G., Bedrina, M. E., Klemeshev, V. A., & Titov, A. V. (2020). Three-Center Bonds incloso-Sb(2)Sn(10)Clusters. Russian Journal of General Chemistry, 90(5), 877-879. https://doi.org/10.1134/S1070363220050205

Vancouver

Semenov SG, Bedrina ME, Klemeshev VA, Titov AV. Three-Center Bonds incloso-Sb(2)Sn(10)Clusters. Russian Journal of General Chemistry. 2020 May 1;90(5):877-879. https://doi.org/10.1134/S1070363220050205

Author

Semenov, S. G. ; Bedrina, M. E. ; Klemeshev, V. A. ; Titov, A. V. / Three-Center Bonds incloso-Sb(2)Sn(10)Clusters. In: Russian Journal of General Chemistry. 2020 ; Vol. 90, No. 5. pp. 877-879.

BibTeX

@article{c19781c2a18e4e229cf8e54cec7c523d,
title = "Three-Center Bonds incloso-Sb(2)Sn(10)Clusters",
abstract = "Using the DFT PBE0 method, bond indices were calculated and the localization of orbitals in p -, m -, o -clusters of Sb2Sn10 was studied. The K SnSnSn indices (0.31-0.41) are larger than the K SnSbSn indices (0.28-0.31); I SnSn ≤ 0.48, I SbSn ≤ 0.50 and I SbSb ≤ 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.",
keywords = "antimony, Bimetallic cluster, bond index, DFT PBE0, electron-deficient bond, tin, valency, биметаллическийкластер, валентность, индекссвязи, олово, сурьма, электронодефицитнаясвязь, 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",
author = "Semenov, {S. G.} and Bedrina, {M. E.} and Klemeshev, {V. A.} and Titov, {A. V.}",
note = "Publisher Copyright: {\textcopyright} 2020, Pleiades Publishing, Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",
year = "2020",
month = may,
day = "1",
doi = "10.1134/S1070363220050205",
language = "English",
volume = "90",
pages = "877--879",
journal = "Russian Journal of General Chemistry",
issn = "1070-3632",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "5",

}

RIS

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 - Using the DFT PBE0 method, bond indices were calculated and the localization of orbitals in p -, m -, o -clusters of Sb2Sn10 was studied. The K SnSnSn indices (0.31-0.41) are larger than the K SnSbSn indices (0.28-0.31); I SnSn ≤ 0.48, I SbSn ≤ 0.50 and I SbSb ≤ 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.

AB - Using the DFT PBE0 method, bond indices were calculated and the localization of orbitals in p -, m -, o -clusters of Sb2Sn10 was studied. The K SnSnSn indices (0.31-0.41) are larger than the K SnSbSn indices (0.28-0.31); I SnSn ≤ 0.48, I SbSn ≤ 0.50 and I SbSb ≤ 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.

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 - Article

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