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MDPI, International Journal of Molecular Sciences, 8(23), p. 4190, 2022

DOI: 10.3390/ijms23084190

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Protonation of Borylated Carboxonium Derivative [2,6-B10H8O2CCH3]−: Theoretical and Experimental Investigation

Journal article published in 2022 by Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov ORCID, Aleksey V. Nelyubin ORCID, Nikita A. Selivanov ORCID, Alexander Y.-U. Bykov, Alexandra A. Klyukina ORCID, Andrey P. Zhdanov ORCID, Konstantin Y.-U. Zhizhin ORCID, Nikolay T. Kuznetsov
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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.