Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Protonation of Borylated Carboxonium Derivative [2,6-B10 H8 O2 CCH3 ]− : Theoretical and Experimental Investigation. / Klyukin, Ilya N.; Kolbunova, Anastasia V.; Novikov, Alexander S.; Nelyubin, Aleksey V.; Selivanov, Nikita A.; Bykov, Alexander Yu; Klyukina, Alexandra A.; Zhdanov, Andrey P.; Zhizhin, Konstantin Yu; Kuznetsov, Nikolay T.
в: International Journal of Molecular Sciences, Том 23, № 8, 4190, 10.04.2022.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Protonation of Borylated Carboxonium Derivative [2,6-B10 H8 O2 CCH3 ]−
T2 - Theoretical and Experimental Investigation
AU - Klyukin, Ilya N.
AU - Kolbunova, Anastasia V.
AU - Novikov, Alexander S.
AU - Nelyubin, Aleksey 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.
N1 - 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-B10H8O2CCH3]−: Theoretical and Experimental Investigation. Int. J. Mol. Sci. 2022, 23, 4190. https://doi.org/10.3390/ijms23084190
PY - 2022/4/10
Y1 - 2022/4/10
N2 - The process of protonation of [2,6-B10 H8 O2 CCH3 ]− was investigated both theoretically and experimentally. The most suitable conditions for protonation of the derivative [2,6-B10 H8 O2 CCH3 ]− were found. The process of protonation was carried out in the presence of an excess of trifluo-romethanesulfonic acid CF3 SO3 H at room temperature in dichloromethane solution. The structure of the resulting complex [2,6-B10 H8 O2 CCH3 *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-B10 H8 O2 CCH3 ]− protonation was investigated.
AB - The process of protonation of [2,6-B10 H8 O2 CCH3 ]− was investigated both theoretically and experimentally. The most suitable conditions for protonation of the derivative [2,6-B10 H8 O2 CCH3 ]− were found. The process of protonation was carried out in the presence of an excess of trifluo-romethanesulfonic acid CF3 SO3 H at room temperature in dichloromethane solution. The structure of the resulting complex [2,6-B10 H8 O2 CCH3 *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-B10 H8 O2 CCH3 ]− protonation was investigated.
KW - boron cluster
KW - closo-borates
KW - DFT calculation
KW - Fukui function
KW - NMR spectra
KW - protonation
KW - QTAIM
UR - http://www.scopus.com/inward/record.url?scp=85127881489&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/d30e465b-bdfa-3239-8e98-58cc421f6d58/
U2 - 10.3390/ijms23084190
DO - 10.3390/ijms23084190
M3 - Article
AN - SCOPUS:85127881489
VL - 23
JO - International Journal of Molecular Sciences
JF - International Journal of Molecular Sciences
SN - 1422-0067
IS - 8
M1 - 4190
ER -
ID: 94491454