Open Access
Protonation of Borylated Carboxonium Derivative [2,6-B10 H8 O2 CCH3 ]−: Theoretical and Experimental Investigation
Ilya N. Klyukin
1
,
Anastasia V. Kolbunova
1, 2
,
Alexander Yu. Bykov
1
,
Konstantin Yu. Zhizhin
1, 5
,
Nikolay T. Kuznetsov
1
Publication type: Journal Article
Publication date: 2022-04-10
scimago Q1
wos Q1
SJR: 1.273
CiteScore: 9.0
Impact factor: 4.9
ISSN: 16616596, 14220067
PubMed ID:
35457007
Catalysis
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Computer Science Applications
Spectroscopy
Molecular Biology
General Medicine
Abstract
The process of protonation of [2,6-B10H8O2CCH3]− was investigated both theoretically and experimentally. The most suitable conditions for protonation of the derivative [2,6-B10H8O2CCH3]− were found. The process of protonation was carried out in the presence of an excess of trifluoromethanesulfonic acid CF3SO3H at room temperature in dichloromethane solution. The structure of the resulting complex [2,6-B10H8O2CCH3*Hfac]0 was established using NMR data and the results of DFT calculations. An additional proton atom Hfac was found to be localized on one of the facets that was opposite the boron atom in a substituted position, and which bonded mainly with one apical boron atom. The main descriptors of the B-Hfac bond were established theoretically using QTAIM and NBO approaches. In addition, the mechanism of [2,6-B10H8O2CCH3]− protonation was investigated.
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11
Total citations:
11
Citations from 2025:
1
(9.09%)
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Klyukin I. N. et al. Protonation of Borylated Carboxonium Derivative [2,6-B10 H8 O2 CCH3 ]−: Theoretical and Experimental Investigation // International Journal of Molecular Sciences. 2022. Vol. 23. No. 8. p. 4190.
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Klyukin I. N., Kolbunova A. V., Novikov A. S., Nelyubin A. V., Selivanov N. A., Bykov A. Y., Klyukina A. A., Zhdanov A. P., Zhizhin K. Y., Kuznetsov N. T. Protonation of Borylated Carboxonium Derivative [2,6-B10 H8 O2 CCH3 ]−: Theoretical and Experimental Investigation // International Journal of Molecular Sciences. 2022. Vol. 23. No. 8. p. 4190.
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TY - JOUR
DO - 10.3390/ijms23084190
UR - https://www.mdpi.com/1422-0067/23/8/4190
TI - Protonation of Borylated Carboxonium Derivative [2,6-B10 H8 O2 CCH3 ]−: Theoretical and Experimental Investigation
T2 - International Journal of Molecular Sciences
AU - Klyukin, Ilya N.
AU - Kolbunova, Anastasia V.
AU - Novikov, Alexander S.
AU - Nelyubin, Alexey V.
AU - Selivanov, Nikita A.
AU - Bykov, Alexander Yu.
AU - Klyukina, Alexandra A.
AU - Zhdanov, Andrey P.
AU - Zhizhin, Konstantin Yu.
AU - Kuznetsov, Nikolay T.
PY - 2022
DA - 2022/04/10
PB - MDPI
SP - 4190
IS - 8
VL - 23
PMID - 35457007
SN - 1661-6596
SN - 1422-0067
ER -
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BibTex (up to 50 authors)
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@article{2022_Klyukin,
author = {Ilya N. Klyukin and Anastasia V. Kolbunova and Alexander S. Novikov and Alexey V. Nelyubin and Nikita A. Selivanov and Alexander Yu. Bykov and Alexandra A. Klyukina and Andrey P. Zhdanov and Konstantin Yu. Zhizhin and Nikolay T. Kuznetsov},
title = {Protonation of Borylated Carboxonium Derivative [2,6-B10 H8 O2 CCH3 ]−: Theoretical and Experimental Investigation},
journal = {International Journal of Molecular Sciences},
year = {2022},
volume = {23},
publisher = {MDPI},
month = {apr},
url = {https://www.mdpi.com/1422-0067/23/8/4190},
number = {8},
pages = {4190},
doi = {10.3390/ijms23084190}
}
Cite this
MLA
Copy
Klyukin, Ilya N., et al. “Protonation of Borylated Carboxonium Derivative [2,6-B10 H8 O2 CCH3 ]−: Theoretical and Experimental Investigation.” International Journal of Molecular Sciences, vol. 23, no. 8, Apr. 2022, p. 4190. https://www.mdpi.com/1422-0067/23/8/4190.