Polyhedron, volume 206, pages 115347
Theoretical and experimental comparison of the reactivity of the sulfanyl-closo-decaborate and sulfanyl-closo-dodecaborate anions and their mono-S-substituted derivatives
Turyshev Evgeniy S
1
,
Novikov Ivan V
2
,
Gurova Olga
3
,
Starodubets Polina A
3
,
Novikov Alexander S.
2, 4
,
Kuznetsov Nikolay V.
1
Publication type: Journal Article
Publication date: 2021-09-01
Materials Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
A synthesis of mono-S-substituted derivatives of sulfanyl- closo -decaborate anion was studied. Theoretical and experimental comparison of the reactivity of the sulfanyl- closo -decaborate and sulfanyl- closo -dodecaborate anions and their mono-S-substituted derivatives using DFT method was made. In this work, we have extended the method proposed by Gabel for the preparation of mono- and di-S,S-substituted derivatives of sulfanyl- closo -dodecaborate anion [B 12 H 11 SH] 2− to derivatives of the closo -decaborate anion. The method is based on the β-elimination of the propionitrile group of sulfonium derivatives [B n H n-1 S(R)CH 2 CH 2 CN] − in the presence of bases with the formation of the corresponding mono-S-substituted derivatives and acrylonitrile. We also calculated the Fukui functions for the nucleophilic attack of the S-atom in the [B 10 H 9 SH] 2− and [B 12 H 11 SH] 2− anions and their mono-S-substituted derivatives using the Hirshfeld approach. As a result, the calculated value of nucleophilicity in the [B 10 H 9 SH] 2− anion was found to be 5–10 times lower than in other compounds, which completely agrees with the experimental data.
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Kubasov A. S. et al. Theoretical and experimental comparison of the reactivity of the sulfanyl-closo-decaborate and sulfanyl-closo-dodecaborate anions and their mono-S-substituted derivatives // Polyhedron. 2021. Vol. 206. p. 115347.
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Kubasov A. S., Turyshev E. S., Novikov I. V., Gurova O., Starodubets P. A., Golubev A. E., Novikov A. S., Kuznetsov N. V. Theoretical and experimental comparison of the reactivity of the sulfanyl-closo-decaborate and sulfanyl-closo-dodecaborate anions and their mono-S-substituted derivatives // Polyhedron. 2021. Vol. 206. p. 115347.
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TY - JOUR
DO - 10.1016/J.POLY.2021.115347
UR - https://doi.org/10.1016%2FJ.POLY.2021.115347
TI - Theoretical and experimental comparison of the reactivity of the sulfanyl-closo-decaborate and sulfanyl-closo-dodecaborate anions and their mono-S-substituted derivatives
T2 - Polyhedron
AU - Kubasov, Alexey S.
AU - Turyshev, Evgeniy S
AU - Novikov, Ivan V
AU - Gurova, Olga
AU - Starodubets, Polina A
AU - Golubev, Aleksei E.
AU - Novikov, Alexander S.
AU - Kuznetsov, Nikolay V.
PY - 2021
DA - 2021/09/01 00:00:00
PB - Elsevier
SP - 115347
VL - 206
SN - 0277-5387
ER -
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@article{2021_Kubasov,
author = {Alexey S. Kubasov and Evgeniy S Turyshev and Ivan V Novikov and Olga Gurova and Polina A Starodubets and Aleksei E. Golubev and Alexander S. Novikov and Nikolay V. Kuznetsov},
title = {Theoretical and experimental comparison of the reactivity of the sulfanyl-closo-decaborate and sulfanyl-closo-dodecaborate anions and their mono-S-substituted derivatives},
journal = {Polyhedron},
year = {2021},
volume = {206},
publisher = {Elsevier},
month = {sep},
url = {https://doi.org/10.1016%2FJ.POLY.2021.115347},
pages = {115347},
doi = {10.1016/J.POLY.2021.115347}
}